4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride

C127H134Cl2F2N32O13 — CID 159711486

About 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride

4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride (PubChem CID 159711486) has the molecular formula C127H134Cl2F2N32O13 and a molecular weight of 2425.58 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride
• PubChem CID: 159711486
• Molecular Formula: C127H134Cl2F2N32O13
• Molecular Weight: 2425.58 g/mol
• Exact Mass: 2423.02
• IUPAC Name: 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cncc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CCCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cncc3ccccc23)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cncc3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cncc3ccccc23)n1.Clc1nccc(-c2cncc3ccccc23)n1
• InChI: InChI=1S/C28H31N7O2.C25H27N7O3.C25H29N7O.C20H14FN5O3.C13H8ClN3.C7H7FN2O3.C6H15N.C3H3ClO/c1-6-27(36)31-23-15-24(26(37-5)16-25(23)35(4)14-13-34(2)3)33-28-30-12-11-22(32-28)21-18-29-17-19-9-7-8-10-20(19)21;1-30(2)11-12-31(3)22-14-24(35-4)21(13-23(22)32(33)34)29-25-27-10-9-20(28-25)19-16-26-15-17-7-5-6-8-18(17)19;1-31(2)11-12-32(3)23-14-24(33-4)22(13-20(23)26)30-25-28-10-9-21(29-25)19-16-27-15-17-7-5-6-8-18(17)19;1-29-19-8-15(21)18(26(27)28)9-17(19)25-20-23-7-6-16(24-20)14-11-22-10-12-4-2-3-5-13(12)14;14-13-16-6-5-12(17-13)11-8-15-7-9-3-1-2-4-10(9)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-4-5-6-7(2)3;1-2-3(4)5/h6-12,15-18H,1,13-14H2,2-5H3,(H,31,36)(H,30,32,33);5-10,13-16H,11-12H2,1-4H3,(H,27,28,29);5-10,13-16H,11-12,26H2,1-4H3,(H,28,29,30);2-11H,1H3,(H,23,24,25);1-8H;2-3H,9H2,1H3;4-6H2,1-3H3;2H,1H2
• InChIKey: MYWXXBLRTRTKHO-UHFFFAOYSA-N
• XLogP: 24.39
• TPSA: 537.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2425.58
LogP ≤ 5	24.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride?

The IUPAC name of 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride (CID 159711486) is 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride.

What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride?

The canonical SMILES for 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cncc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CCCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cncc3ccccc23)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cncc3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cncc3ccccc23)n1.Clc1nccc(-c2cncc3ccccc23)n1.

What is the InChIKey of 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride?

The InChIKey is MYWXXBLRTRTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2.C25H27N7O3.C25H29N7O.C20H14FN5O3.C13H8ClN3.C7H7FN2O3.C6H15N.C3H3ClO/c1-6-27(36)31-23-15-24(26(37-5)16-25(23)35(4)14-13-34(2)3)33-28-30-12-11-22(32-28)21-18-29-17-19-9-7-8-10-20(19)21;1-30(2)11-12-31(3)22-14-24(35-4)21(13-23(22)32(33)34)29-25-27-10-9-20(28-25)19-16-26-15-17-7-5-6-8-18(17)19;1-31(2)11-12-32(3)23-14-24(33-4)22(13-20(23)26)30-25-28-10-9-21(29-25)19-16-27-15-17-7-5-6-8-18(17)19;1-29-19-8-15(21)18(26(27)28)9-17(19)25-20-23-7-6-16(24-20)14-11-22-10-12-4-2-3-5-13(12)14;14-13-16-6-5-12(17-13)11-8-15-7-9-3-1-2-4-10(9)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-4-5-6-7(2)3;1-2-3(4)5/h6-12,15-18H,1,13-14H2,2-5H3,(H,31,36)(H,30,32,33);5-10,13-16H,11-12H2,1-4H3,(H,27,28,29);5-10,13-16H,11-12,26H2,1-4H3,(H,28,29,30);2-11H,1H3,(H,23,24,25);1-8H;2-3H,9H2,1H3;4-6H2,1-3H3;2H,1H2.

What are the key properties of 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride?

4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride has a molecular weight of 2425.58 g/mol, XLogP of 24.39, 39 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloropyrimidin-4-yl)isoquinoline;1-N-[2-(dimethylamino)ethyl]-4-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-isoquinolin-4-ylpyrimidin-2-amine;prop-2-enoyl chloride is sourced from PubChem (CID 159711486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).