methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H18ClN5O3 — CID 7745749

About methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7745749) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7745749
• Molecular Formula: C20H18ClN5O3
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.11
• IUPAC Name: methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc2c(C)nn(-c3ccccc3)c2nc1Cl
• InChI: InChI=1S/C20H18ClN5O3/c1-10-13-9-14(16-15(19(27)29-3)11(2)22-20(28)23-16)17(21)24-18(13)26(25-10)12-7-5-4-6-8-12/h4-9,16H,1-3H3,(H2,22,23,28)/t16-/m0/s1
• InChIKey: BWJBJCNWNOBSNH-INIZCTEOSA-N
• XLogP: 3.18
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.85
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7745749) is methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc2c(C)nn(-c3ccccc3)c2nc1Cl.

What is the InChIKey of methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is BWJBJCNWNOBSNH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-10-13-9-14(16-15(19(27)29-3)11(2)22-20(28)23-16)17(21)24-18(13)26(25-10)12-7-5-4-6-8-12/h4-9,16H,1-3H3,(H2,22,23,28)/t16-/m0/s1.

What are the key properties of methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7745749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).