1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone

C112H128ClN29O15 — CID 158213987

About 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone

1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone (PubChem CID 158213987) has the molecular formula C112H128ClN29O15 and a molecular weight of 2155.90 g/mol. Its IUPAC name is 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone
• PubChem CID: 158213987
• Molecular Formula: C112H128ClN29O15
• Molecular Weight: 2155.90 g/mol
• Exact Mass: 2153.98
• IUPAC Name: 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone
• SMILES: CC(=O)c1cccnc1.CN(C)/C=C/C(=O)c1cccnc1.CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.COC(OC)N(C)C.Cc1ccc(N)cc1Nc1cccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1N=C(N)N.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.O=[N+]([O-])O
• InChI: InChI=1S/C29H31N7O.C17H16N4.C16H13N5O2.C13H17ClN2O.C10H12N2O.C8H10N4O2.C7H8N2O2.C7H7NO.C5H13NO2.HNO3/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-12-7-8-14(18)10-16(12)21-17-6-2-5-15(20-17)13-4-3-9-19-11-13;1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;1-5-2-3-6(9(10)11)4-7(5)8;1-6(9)7-3-2-4-8-5-7;1-6(2)5(7-3)8-4;2-1(3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-11H,18H2,1H3,(H,20,21);2-10H,1H3,(H,18,19,20);2-5H,6-10H2,1H3;3-8H,1-2H3;2-4H,1H3,(H4,9,10,11);2-4H,8H2,1H3;2-5H,1H3;5H,1-4H3;(H,2,3,4)/b;;;;7-5+
• InChIKey: VUHYXDXFGCKZLA-GQUYGGBYSA-N
• XLogP: 18.37
• TPSA: 592.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.90
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone?

The IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone (CID 158213987) is 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone.

What is the SMILES notation for 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone?

The canonical SMILES for 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.CN(C)/C=C/C(=O)c1cccnc1.CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.COC(OC)N(C)C.Cc1ccc(N)cc1Nc1cccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1N=C(N)N.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.O=[N+]([O-])O.

What is the InChIKey of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone?

The InChIKey is VUHYXDXFGCKZLA-GQUYGGBYSA-N. The full InChI is InChI=1S/C29H31N7O.C17H16N4.C16H13N5O2.C13H17ClN2O.C10H12N2O.C8H10N4O2.C7H8N2O2.C7H7NO.C5H13NO2.HNO3/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-12-7-8-14(18)10-16(12)21-17-6-2-5-15(20-17)13-4-3-9-19-11-13;1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;1-5-2-3-6(9(10)11)4-7(5)8;1-6(9)7-3-2-4-8-5-7;1-6(2)5(7-3)8-4;2-1(3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-11H,18H2,1H3,(H,20,21);2-10H,1H3,(H,18,19,20);2-5H,6-10H2,1H3;3-8H,1-2H3;2-4H,1H3,(H4,9,10,11);2-4H,8H2,1H3;2-5H,1H3;5H,1-4H3;(H,2,3,4)/b;;;;7-5+;;;;;.

What are the key properties of 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone?

1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone has a molecular weight of 2155.90 g/mol, XLogP of 18.37, 27 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethoxy-N,N-dimethylmethanamine;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)guanidine;N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(6-pyridin-3-yl-2-pyridinyl)benzene-1,3-diamine;nitric acid;1-pyridin-3-ylethanone is sourced from PubChem (CID 158213987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).