(6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C21H19ClN4O2 — CID 134795013

About (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 134795013) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• PubChem CID: 134795013
• Molecular Formula: C21H19ClN4O2
• Molecular Weight: 394.86 g/mol
• Exact Mass: 394.12
• IUPAC Name: (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• SMILES: COc1ccc(-c2nc(C)nc3c2CN(C(=O)c2ccc(Cl)nc2)CC3)cc1
• InChI: InChI=1S/C21H19ClN4O2/c1-13-24-18-9-10-26(21(27)15-5-8-19(22)23-11-15)12-17(18)20(25-13)14-3-6-16(28-2)7-4-14/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: KMDANVYLEQEPKL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.86
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The IUPAC name of (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 134795013) is (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The canonical SMILES for (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COc1ccc(-c2nc(C)nc3c2CN(C(=O)c2ccc(Cl)nc2)CC3)cc1.

What is the InChIKey of (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The InChIKey is KMDANVYLEQEPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13-24-18-9-10-26(21(27)15-5-8-19(22)23-11-15)12-17(18)20(25-13)14-3-6-16(28-2)7-4-14/h3-8,11H,9-10,12H2,1-2H3.

What are the key properties of (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

(6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 394.86 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 134795013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).