2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide

C50H63ClN14O8 — CID 167537322

About 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide

2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 167537322) has the molecular formula C50H63ClN14O8 and a molecular weight of 1023.60 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167537322
• Molecular Formula: C50H63ClN14O8
• Molecular Weight: 1023.60 g/mol
• Exact Mass: 1022.46
• IUPAC Name: 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCCC4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCCC4)c2)cc(OC)c1OC.NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C25H31N7O4.C20H22ClN5O3.C5H10N2O/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-24-16-7-4-5-8-17(16)28-25(30-24)32-10-6-9-18(32)23(26)33;1-27-15-8-12(9-16(28-2)18(15)29-3)26-10-17(22-11-26)24-19-13-6-4-5-7-14(13)23-20(21)25-19;6-5(8)4-2-1-3-7-4/h11-14,18H,4-10H2,1-3H3,(H2,26,33)(H,28,29,30);8-11H,4-7H2,1-3H3,(H,23,24,25);4,7H,1-3H2,(H2,6,8)/t18-;;4-/m0.0/s1
• InChIKey: ASKMVSLOCDSFQQ-HYFGJOOTSA-N
• XLogP: 5.95
• TPSA: 268.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide (CID 167537322) is 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCCC4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCCC4)c2)cc(OC)c1OC.NC(=O)[C@@H]1CCCN1.

What is the InChIKey of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is ASKMVSLOCDSFQQ-HYFGJOOTSA-N. The full InChI is InChI=1S/C25H31N7O4.C20H22ClN5O3.C5H10N2O/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-24-16-7-4-5-8-17(16)28-25(30-24)32-10-6-9-18(32)23(26)33;1-27-15-8-12(9-16(28-2)18(15)29-3)26-10-17(22-11-26)24-19-13-6-4-5-7-14(13)23-20(21)25-19;6-5(8)4-2-1-3-7-4/h11-14,18H,4-10H2,1-3H3,(H2,26,33)(H,28,29,30);8-11H,4-7H2,1-3H3,(H,23,24,25);4,7H,1-3H2,(H2,6,8)/t18-;;4-/m0.0/s1.

What are the key properties of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?

2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1023.60 g/mol, XLogP of 5.95, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydroquinazolin-4-amine;(2S)-pyrrolidine-2-carboxamide;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167537322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).