6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

C21H18ClN5O3 — CID 170356166

IUPAC6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1nc(-c2ccc(Cl)cc2)cc2c(=O)n([C@@H]3COC[C@@H]3O)cnc12
InChIInChI=1S/C21H18ClN5O3/c1-11-15(7-24-26-11)20-19-14(6-16(25-20)12-2-4-13(22)5-3-12)21(29)27(10-23-19)17-8-30-9-18(17)28/h2-7,10,17-18,28H,8-9H2,1H3,(H,24,26)/t17-,18+/m1/s1
InChIKeyQPVLHFBJEFXFKJ-MSOLQXFVSA-N
MW423.86 g/mol
LogP2.74
Rot. Bonds3

About 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170356166) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID170356166
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1nc(-c2ccc(Cl)cc2)cc2c(=O)n([C@@H]3COC[C@@H]3O)cnc12
InChIInChI=1S/C21H18ClN5O3/c1-11-15(7-24-26-11)20-19-14(6-16(25-20)12-2-4-13(22)5-3-12)21(29)27(10-23-19)17-8-30-9-18(17)28/h2-7,10,17-18,28H,8-9H2,1H3,(H,24,26)/t17-,18+/m1/s1
InChIKeyQPVLHFBJEFXFKJ-MSOLQXFVSA-N
XLogP2.74
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (CID 170356166) is 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is Cc1[nH]ncc1-c1nc(-c2ccc(Cl)cc2)cc2c(=O)n([C@@H]3COC[C@@H]3O)cnc12.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QPVLHFBJEFXFKJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-11-15(7-24-26-11)20-19-14(6-16(25-20)12-2-4-13(22)5-3-12)21(29)27(10-23-19)17-8-30-9-18(17)28/h2-7,10,17-18,28H,8-9H2,1H3,(H,24,26)/t17-,18+/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 423.86 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170356166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).