(4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C22H22N6O3 — CID 1153001

About (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 1153001) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• PubChem CID: 1153001
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• SMILES: COc1ccc2nc(NC3=N[C@H](C(=O)Nc4ccc(C)cc4)CC(=O)N3)nc(C)c2c1
• InChI: InChI=1S/C22H22N6O3/c1-12-4-6-14(7-5-12)24-20(30)18-11-19(29)27-22(26-18)28-21-23-13(2)16-10-15(31-3)8-9-17(16)25-21/h4-10,18H,11H2,1-3H3,(H,24,30)(H2,23,25,26,27,28,29)/t18-/m0/s1
• InChIKey: LEIYHXRDTOTMQN-SFHVURJKSA-N
• XLogP: 2.55
• TPSA: 117.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The IUPAC name of (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 1153001) is (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The canonical SMILES for (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is COc1ccc2nc(NC3=N[C@H](C(=O)Nc4ccc(C)cc4)CC(=O)N3)nc(C)c2c1.

What is the InChIKey of (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The InChIKey is LEIYHXRDTOTMQN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-12-4-6-14(7-5-12)24-20(30)18-11-19(29)27-22(26-18)28-21-23-13(2)16-10-15(31-3)8-9-17(16)25-21/h4-10,18H,11H2,1-3H3,(H,24,30)(H2,23,25,26,27,28,29)/t18-/m0/s1.

What are the key properties of (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

(4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 1153001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).