4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one

C12H11ClN6O — CID 118596098

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(C)n(Cc2ccc(Cl)nc2)c2nnnn2c1=O
InChIInChI=1S/C12H11ClN6O/c1-7-8(2)18(6-9-3-4-10(13)14-5-9)12-15-16-17-19(12)11(7)20/h3-5H,6H2,1-2H3
InChIKeyJUHQZJAESDRSKG-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.00
Rot. Bonds2

About 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118596098) has the molecular formula C12H11ClN6O and a molecular weight of 290.71 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one
PubChem CID118596098
Molecular FormulaC12H11ClN6O
Molecular Weight290.71 g/mol
Exact Mass290.07
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(C)n(Cc2ccc(Cl)nc2)c2nnnn2c1=O
InChIInChI=1S/C12H11ClN6O/c1-7-8(2)18(6-9-3-4-10(13)14-5-9)12-15-16-17-19(12)11(7)20/h3-5H,6H2,1-2H3
InChIKeyJUHQZJAESDRSKG-UHFFFAOYSA-N
XLogP1.00
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594560
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684
4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594778
1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 11566023
4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118589452
4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594610
4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594692
4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594770
4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594592
[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate
CID 118594640
2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594877
2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886511

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one (CID 118596098) is 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one is Cc1c(C)n(Cc2ccc(Cl)nc2)c2nnnn2c1=O.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JUHQZJAESDRSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O/c1-7-8(2)18(6-9-3-4-10(13)14-5-9)12-15-16-17-19(12)11(7)20/h3-5H,6H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 290.71 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethyltetrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118596098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).