6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one

C8H9ClN6O2 — CID 107052078

IUPAC6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(Cc2nnn(C)n2)c1=O
InChIInChI=1S/C8H9ClN6O2/c1-14-12-5(11-13-14)3-15-4-10-7(9)6(17-2)8(15)16/h4H,3H2,1-2H3
InChIKeyPFRVOPPTGZSBSE-UHFFFAOYSA-N
MW256.65 g/mol
LogP-0.52
Rot. Bonds3

About 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one (PubChem CID 107052078) has the molecular formula C8H9ClN6O2 and a molecular weight of 256.65 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one
PubChem CID107052078
Molecular FormulaC8H9ClN6O2
Molecular Weight256.65 g/mol
Exact Mass256.05
IUPAC Name6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(Cc2nnn(C)n2)c1=O
InChIInChI=1S/C8H9ClN6O2/c1-14-12-5(11-13-14)3-15-4-10-7(9)6(17-2)8(15)16/h4H,3H2,1-2H3
InChIKeyPFRVOPPTGZSBSE-UHFFFAOYSA-N
XLogP-0.52
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one (CID 107052078) is 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one is COc1c(Cl)ncn(Cc2nnn(C)n2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one?
The InChIKey is PFRVOPPTGZSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6O2/c1-14-12-5(11-13-14)3-15-4-10-7(9)6(17-2)8(15)16/h4H,3H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one has a molecular weight of 256.65 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 107052078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).