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

C16H16ClN7O — CID 135862063

IUPAC6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)n1
InChIInChI=1S/C16H16ClN7O/c1-23-7-12(17)14(22-23)8-24-3-2-13-11(6-24)16(25)21-15(20-13)10-4-18-9-19-5-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,20,21,25)
InChIKeyXVLBBFLCYWAKNX-UHFFFAOYSA-N
MW357.81 g/mol
LogP1.17
Rot. Bonds3

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

6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862063) has the molecular formula C16H16ClN7O and a molecular weight of 357.81 g/mol. Its IUPAC name is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862063
Molecular FormulaC16H16ClN7O
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)n1
InChIInChI=1S/C16H16ClN7O/c1-23-7-12(17)14(22-23)8-24-3-2-13-11(6-24)16(25)21-15(20-13)10-4-18-9-19-5-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,20,21,25)
InChIKeyXVLBBFLCYWAKNX-UHFFFAOYSA-N
XLogP1.17
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862063) is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(Cl)c(CN2CCc3nc(-c4cncnc4)[nH]c(=O)c3C2)n1.
What is the InChIKey of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XVLBBFLCYWAKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O/c1-23-7-12(17)14(22-23)8-24-3-2-13-11(6-24)16(25)21-15(20-13)10-4-18-9-19-5-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,20,21,25).
What are the key properties of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 357.81 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).