6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one

C12H13ClN4O2 — CID 114584235

IUPAC6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1nc(C2CC2)no1
InChIInChI=1S/C12H13ClN4O2/c1-2-9-14-8(13)5-11(18)17(9)6-10-15-12(16-19-10)7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyYKDFZZHXXXRSFQ-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.77
Rot. Bonds4

About 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one

6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one (PubChem CID 114584235) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one
PubChem CID114584235
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1nc(C2CC2)no1
InChIInChI=1S/C12H13ClN4O2/c1-2-9-14-8(13)5-11(18)17(9)6-10-15-12(16-19-10)7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyYKDFZZHXXXRSFQ-UHFFFAOYSA-N
XLogP1.77
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one with MolForge

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Related Compounds

3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-propylpyrimidine-2,4-dione
CID 63811888
2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 75505888
6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114584359
3-[(5-bromofuran-2-yl)methyl]-6-chloro-2-ethylpyrimidin-4-one
CID 114584243
6-chloro-2-cyclopropyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-4-one
CID 114584541
3-cyclopropyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 47022082
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172849
6-chloro-3-(3-ethoxypropyl)-2-ethylpyrimidin-4-one
CID 114584383
6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one
CID 114584893
3-cyclopropyl-5-[(2-methylbenzimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 112728287
6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one
CID 114584434
2-tert-butyl-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
CID 75524034

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one (CID 114584235) is 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one is CCc1nc(Cl)cc(=O)n1Cc1nc(C2CC2)no1.
What is the InChIKey of 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one?
The InChIKey is YKDFZZHXXXRSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-9-14-8(13)5-11(18)17(9)6-10-15-12(16-19-10)7-3-4-7/h5,7H,2-4,6H2,1H3.
What are the key properties of 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one?
6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one has a molecular weight of 280.71 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylpyrimidin-4-one is sourced from PubChem (CID 114584235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).