4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one

C9H13ClN2O — CID 135819047

IUPAC4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1c(CCl)nc(C(C)C)[nH]c1=O
InChIInChI=1S/C9H13ClN2O/c1-5(2)8-11-7(4-10)6(3)9(13)12-8/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyQNFXVNKGTSMVTL-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.94
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one

4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135819047) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135819047
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1c(CCl)nc(C(C)C)[nH]c1=O
InChIInChI=1S/C9H13ClN2O/c1-5(2)8-11-7(4-10)6(3)9(13)12-8/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyQNFXVNKGTSMVTL-UHFFFAOYSA-N
XLogP1.94
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.94
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

6-Chloromethyl-4-hydroxy-2-isopropylpyrimidine
CID 135410098
6-(Chloromethyl)-2-cyclopropylpyrimidin-4-ol
CID 135524389
6-(Chloromethyl)-2-ethyl-4(3H)-pyrimidinone
CID 135978502
4-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 178326068
5-Chloro-2-cyclopropyl-6-methylpyrimidin-4-ol
CID 135418941
2,5,6-Trimethylpyrimidin-4-ol
CID 135591004
4-chloro-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136076214
2-(tert-Butyl)-6-(chloromethyl)pyrimidin-4-ol
CID 135410096
5-Fluoro-2-isopropyl-6-methylpyrimidin-4(3H)-one
CID 136228796
2-(1-chloroethyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136293088
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136293093
2-(1-chloroethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136293114

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one (CID 135819047) is 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one is Cc1c(CCl)nc(C(C)C)[nH]c1=O.
What is the InChIKey of 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is QNFXVNKGTSMVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-5(2)8-11-7(4-10)6(3)9(13)12-8/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one?
4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 200.67 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135819047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).