methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate

C26H26ClN5O3 — CID 169154886

About methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate

methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate (PubChem CID 169154886) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate
• PubChem CID: 169154886
• Molecular Formula: C26H26ClN5O3
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.17
• IUPAC Name: methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(-c3cnc(C)cc3C)nc12
• InChI: InChI=1S/C26H26ClN5O3/c1-13-9-17(16(4)29-20-7-8-21(27)30-23(20)26(34)35-6)22-18(10-13)25(33)32(5)24(31-22)19-12-28-15(3)11-14(19)2/h7-12,16,29H,1-6H3/t16-/m1/s1
• InChIKey: KUCHCCPDAIVABN-MRXNPFEDSA-N
• XLogP: 4.93
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate (CID 169154886) is methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(-c3cnc(C)cc3C)nc12.

What is the InChIKey of methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate?

The InChIKey is KUCHCCPDAIVABN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-13-9-17(16(4)29-20-7-8-21(27)30-23(20)26(34)35-6)22-18(10-13)25(33)32(5)24(31-22)19-12-28-15(3)11-14(19)2/h7-12,16,29H,1-6H3/t16-/m1/s1.

What are the key properties of methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate?

methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate has a molecular weight of 491.98 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 169154886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).