6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C12H14ClN5OS — CID 24907681

IUPAC6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)n1
InChIInChI=1S/C12H14ClN5OS/c1-17-5-8(13)10(16-17)6-18-3-2-9-7(4-18)11(19)15-12(20)14-9/h5H,2-4,6H2,1H3,(H2,14,15,19,20)
InChIKeyLMQPGRKYXHRQBE-UHFFFAOYSA-N
MW311.80 g/mol
LogP1.38
Rot. Bonds2

About 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24907681) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24907681
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)n1
InChIInChI=1S/C12H14ClN5OS/c1-17-5-8(13)10(16-17)6-18-3-2-9-7(4-18)11(19)15-12(20)14-9/h5H,2-4,6H2,1H3,(H2,14,15,19,20)
InChIKeyLMQPGRKYXHRQBE-UHFFFAOYSA-N
XLogP1.38
TPSA69.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24907681) is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(Cl)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)n1.
What is the InChIKey of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LMQPGRKYXHRQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-17-5-8(13)10(16-17)6-18-3-2-9-7(4-18)11(19)15-12(20)14-9/h5H,2-4,6H2,1H3,(H2,14,15,19,20).
What are the key properties of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 311.80 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24907681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).