[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate

C27H36N6O3 — CID 174280259

About [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate

[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate (PubChem CID 174280259) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate
• PubChem CID: 174280259
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(C)cc(N)c3)c2cc1OC(=O)N1CCCN(C)CC1C
• InChI: InChI=1S/C27H36N6O3/c1-16-10-20(12-21(28)11-16)18(3)29-26-22-13-25(24(35-6)14-23(22)30-19(4)31-26)36-27(34)33-9-7-8-32(5)15-17(33)2/h10-14,17-18H,7-9,15,28H2,1-6H3,(H,29,30,31)/t17?,18-/m1/s1
• InChIKey: WLZJBBXZVGBJMT-QRWMCTBCSA-N
• XLogP: 4.54
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate?

The IUPAC name of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate (CID 174280259) is [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate.

What is the SMILES notation for [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate?

The canonical SMILES for [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate is COc1cc2nc(C)nc(N[C@H](C)c3cc(C)cc(N)c3)c2cc1OC(=O)N1CCCN(C)CC1C.

What is the InChIKey of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate?

The InChIKey is WLZJBBXZVGBJMT-QRWMCTBCSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-16-10-20(12-21(28)11-16)18(3)29-26-22-13-25(24(35-6)14-23(22)30-19(4)31-26)36-27(34)33-9-7-8-32(5)15-17(33)2/h10-14,17-18H,7-9,15,28H2,1-6H3,(H,29,30,31)/t17?,18-/m1/s1.

What are the key properties of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate?

[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 174280259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).