4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one

C8H9ClN2O — CID 135524389

IUPAC4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(C2CC2)[nH]1
InChIInChI=1S/C8H9ClN2O/c9-4-6-3-7(12)11-8(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,10,11,12)
InChIKeyQAQUTJMSBGEFAX-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.39
Rot. Bonds2

About 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one

4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 135524389) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID135524389
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(C2CC2)[nH]1
InChIInChI=1S/C8H9ClN2O/c9-4-6-3-7(12)11-8(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,10,11,12)
InChIKeyQAQUTJMSBGEFAX-UHFFFAOYSA-N
XLogP1.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886289
4-(hydroxymethyl)-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 137264745
2-cyclopropyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136973817
4-[bis(cyclopropylmethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 137009734
4-(chloromethyl)-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidin-6-one
CID 136965156
4-(cyclobutylmethylamino)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136973893
2-cyclobutyl-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729492
5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one
CID 146144109
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
CID 136958564
4-(3-chlorophenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136910495
2-cyclopropyl-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768845
N-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2-methylcyclohexyl)acetamide
CID 136560286

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one (CID 135524389) is 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one is O=c1cc(CCl)nc(C2CC2)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is QAQUTJMSBGEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-4-6-3-7(12)11-8(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,10,11,12).
What are the key properties of 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one?
4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 184.63 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135524389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).