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

C10H11BrClN5O — CID 114583673

IUPAC5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCC(C)n1ncnc1Cn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C10H11BrClN5O/c1-6(2)17-7(13-4-15-17)3-16-5-14-9(12)8(11)10(16)18/h4-6H,3H2,1-2H3
InChIKeyIPYWGYHFKQTSCZ-UHFFFAOYSA-N
MW332.59 g/mol
LogP1.88
Rot. Bonds3

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

5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 114583673) has the molecular formula C10H11BrClN5O and a molecular weight of 332.59 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
PubChem CID114583673
Molecular FormulaC10H11BrClN5O
Molecular Weight332.59 g/mol
Exact Mass330.98
IUPAC Name5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCC(C)n1ncnc1Cn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C10H11BrClN5O/c1-6(2)17-7(13-4-15-17)3-16-5-14-9(12)8(11)10(16)18/h4-6H,3H2,1-2H3
InChIKeyIPYWGYHFKQTSCZ-UHFFFAOYSA-N
XLogP1.88
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.59
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one with MolForge

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Related Compounds

3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 114761244
5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 66310547
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 116622801
5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one
CID 114583536
5-bromo-6-chloro-3-(1,3-thiazol-5-ylmethyl)pyrimidin-4-one
CID 114583726
5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
CID 114583717
6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114585157
5-iodo-4-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 79784921
5-bromo-6-chloro-3-(thiophen-3-ylmethyl)pyrimidin-4-one
CID 114583667
5-bromo-6-chloro-3-[(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-one
CID 102878320
4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole
CID 116623800
5-bromo-6-chloro-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114583577

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (CID 114583673) is 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is CC(C)n1ncnc1Cn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is IPYWGYHFKQTSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN5O/c1-6(2)17-7(13-4-15-17)3-16-5-14-9(12)8(11)10(16)18/h4-6H,3H2,1-2H3.
What are the key properties of 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 332.59 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).