3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one

C11H12BrN5O — CID 142347367

IUPAC3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one
SMILESO=c1cc(C2CCCC2)nc(-c2cn[nH]n2)n1Br
InChIInChI=1S/C11H12BrN5O/c12-17-10(18)5-8(7-3-1-2-4-7)14-11(17)9-6-13-16-15-9/h5-7H,1-4H2,(H,13,15,16)
InChIKeyPBSMKDKWVLENGR-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.84
Rot. Bonds2

About 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one

3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one (PubChem CID 142347367) has the molecular formula C11H12BrN5O and a molecular weight of 310.16 g/mol. Its IUPAC name is 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one
PubChem CID142347367
Molecular FormulaC11H12BrN5O
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC Name3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one
SMILESO=c1cc(C2CCCC2)nc(-c2cn[nH]n2)n1Br
InChIInChI=1S/C11H12BrN5O/c12-17-10(18)5-8(7-3-1-2-4-7)14-11(17)9-6-13-16-15-9/h5-7H,1-4H2,(H,13,15,16)
InChIKeyPBSMKDKWVLENGR-UHFFFAOYSA-N
XLogP1.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one?
The IUPAC name of 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one (CID 142347367) is 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one.
What is the SMILES notation for 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one?
The canonical SMILES for 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one is O=c1cc(C2CCCC2)nc(-c2cn[nH]n2)n1Br.
What is the InChIKey of 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one?
The InChIKey is PBSMKDKWVLENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O/c12-17-10(18)5-8(7-3-1-2-4-7)14-11(17)9-6-13-16-15-9/h5-7H,1-4H2,(H,13,15,16).
What are the key properties of 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one?
3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one has a molecular weight of 310.16 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-cyclopentyl-2-(2H-triazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 142347367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).