N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane

C74H119ClIN15O9S4 — CID 158751990

About N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane (PubChem CID 158751990) has the molecular formula C74H119ClIN15O9S4 and a molecular weight of 1653.49 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane
• PubChem CID: 158751990
• Molecular Formula: C74H119ClIN15O9S4
• Molecular Weight: 1653.49 g/mol
• Exact Mass: 1651.69
• IUPAC Name: N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.CCI.CCN(c1ccc(N)cc1)[C@H]1CCN(CCOC)C1.CCN(c1ccc(N)cc1)[C@H]1CCN(CCOC)C1.CCN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCN(CCOC)C1.COCCN1CC[C@H](Nc2ccc(N)cc2)C1.S.S.S.S
• InChI: InChI=1S/C15H23N3O3.2C15H25N3O.C14H12ClN3O3.C13H21N3O.C2H5I.4H2S/c1-3-17(13-4-6-14(7-5-13)18(19)20)15-8-9-16(12-15)10-11-21-2;2*1-3-18(14-6-4-13(16)5-7-14)15-8-9-17(12-15)10-11-19-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-17-9-8-16-7-6-13(10-16)15-12-4-2-11(14)3-5-12;1-2-3;;;;/h4-7,15H,3,8-12H2,1-2H3;2*4-7,15H,3,8-12,16H2,1-2H3;3-8H,1H2,2H3,(H,17,19);2-5,13,15H,6-10,14H2,1H3;2H2,1H3;4*1H2/t3*15-;;13-;;;;;/m000.0...../s1
• InChIKey: INPFFDDQZABKHI-OIJPUTHCSA-N
• XLogP: 12.12
• TPSA: 266.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.49
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane?

The IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane (CID 158751990) is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane.

What is the SMILES notation for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane?

The canonical SMILES for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane is C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.CCI.CCN(c1ccc(N)cc1)[C@H]1CCN(CCOC)C1.CCN(c1ccc(N)cc1)[C@H]1CCN(CCOC)C1.CCN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCN(CCOC)C1.COCCN1CC[C@H](Nc2ccc(N)cc2)C1.S.S.S.S.

What is the InChIKey of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane?

The InChIKey is INPFFDDQZABKHI-OIJPUTHCSA-N. The full InChI is InChI=1S/C15H23N3O3.2C15H25N3O.C14H12ClN3O3.C13H21N3O.C2H5I.4H2S/c1-3-17(13-4-6-14(7-5-13)18(19)20)15-8-9-16(12-15)10-11-21-2;2*1-3-18(14-6-4-13(16)5-7-14)15-8-9-17(12-15)10-11-19-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-17-9-8-16-7-6-13(10-16)15-12-4-2-11(14)3-5-12;1-2-3;;;;/h4-7,15H,3,8-12H2,1-2H3;2*4-7,15H,3,8-12,16H2,1-2H3;3-8H,1H2,2H3,(H,17,19);2-5,13,15H,6-10,14H2,1H3;2H2,1H3;4*1H2/t3*15-;;13-;;;;;/m000.0...../s1.

What are the key properties of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane?

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane has a molecular weight of 1653.49 g/mol, XLogP of 12.12, 29 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;(3S)-N-ethyl-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;bis(4-N-ethyl-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine);iodoethane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;sulfane is sourced from PubChem (CID 158751990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).