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

C13H17ClN6O — CID 135861857

IUPAC2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C13H17ClN6O/c1-7-8(11(14)19(2)18-7)5-20-4-3-10-9(6-20)12(21)17-13(15)16-10/h3-6H2,1-2H3,(H3,15,16,17,21)
InChIKeyFKPVWMIZKRAAOE-UHFFFAOYSA-N
MW308.77 g/mol
LogP0.61
Rot. Bonds2

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

2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861857) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861857
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C13H17ClN6O/c1-7-8(11(14)19(2)18-7)5-20-4-3-10-9(6-20)12(21)17-13(15)16-10/h3-6H2,1-2H3,(H3,15,16,17,21)
InChIKeyFKPVWMIZKRAAOE-UHFFFAOYSA-N
XLogP0.61
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861857) is 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(C)c(Cl)c1CN1CCc2nc(N)[nH]c(=O)c2C1.
What is the InChIKey of 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FKPVWMIZKRAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-7-8(11(14)19(2)18-7)5-20-4-3-10-9(6-20)12(21)17-13(15)16-10/h3-6H2,1-2H3,(H3,15,16,17,21).
What are the key properties of 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 308.77 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).