2-butyl-4-chloro-1H-pyrimidin-6-one

C8H11ClN2O — CID 135828000

IUPAC2-butyl-4-chloro-1H-pyrimidin-6-one
SMILESCCCCc1nc(Cl)cc(=O)[nH]1
InChIInChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyIXPGODXALKFACF-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.77
Rot. Bonds3

About 2-butyl-4-chloro-1H-pyrimidin-6-one

2-butyl-4-chloro-1H-pyrimidin-6-one (PubChem CID 135828000) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 2-butyl-4-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butyl-4-chloro-1H-pyrimidin-6-one
PubChem CID135828000
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name2-butyl-4-chloro-1H-pyrimidin-6-one
SMILESCCCCc1nc(Cl)cc(=O)[nH]1
InChIInChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyIXPGODXALKFACF-UHFFFAOYSA-N
XLogP1.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-1H-pyrimidin-6-one?
The IUPAC name of 2-butyl-4-chloro-1H-pyrimidin-6-one (CID 135828000) is 2-butyl-4-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butyl-4-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 2-butyl-4-chloro-1H-pyrimidin-6-one is CCCCc1nc(Cl)cc(=O)[nH]1.
What is the InChIKey of 2-butyl-4-chloro-1H-pyrimidin-6-one?
The InChIKey is IXPGODXALKFACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 2-butyl-4-chloro-1H-pyrimidin-6-one?
2-butyl-4-chloro-1H-pyrimidin-6-one has a molecular weight of 186.64 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 135828000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).