6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

C11H14ClN5O2 — CID 114585157

IUPAC6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCCCn1ncnc1Cn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C11H14ClN5O2/c1-3-4-17-8(13-6-15-17)5-16-7-14-10(12)9(19-2)11(16)18/h6-7H,3-5H2,1-2H3
InChIKeyBEXHSEBEZSPIHI-UHFFFAOYSA-N
MW283.72 g/mol
LogP0.96
Rot. Bonds5

About 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 114585157) has the molecular formula C11H14ClN5O2 and a molecular weight of 283.72 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
PubChem CID114585157
Molecular FormulaC11H14ClN5O2
Molecular Weight283.72 g/mol
Exact Mass283.08
IUPAC Name6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCCCn1ncnc1Cn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C11H14ClN5O2/c1-3-4-17-8(13-6-15-17)5-16-7-14-10(12)9(19-2)11(16)18/h6-7H,3-5H2,1-2H3
InChIKeyBEXHSEBEZSPIHI-UHFFFAOYSA-N
XLogP0.96
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114582074
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
6-chloro-3-[(1-ethylimidazol-2-yl)methyl]-5-methoxypyrimidin-4-one
CID 114585107
6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
5-chloro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-dione
CID 66424374
6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one
CID 107052078
6-chloro-3-[2-(dimethylamino)ethyl]-5-methoxypyrimidin-4-one
CID 114585412
6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 114585455
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one
CID 114585298
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-one
CID 116618362
6-chloro-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-one
CID 114585109

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (CID 114585157) is 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is CCCn1ncnc1Cn1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is BEXHSEBEZSPIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2/c1-3-4-17-8(13-6-15-17)5-16-7-14-10(12)9(19-2)11(16)18/h6-7H,3-5H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 283.72 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114585157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).