3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

C16H14ClN3O3 — CID 51077179

IUPAC3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H14ClN3O3/c17-12-3-1-10(2-4-12)14(21)9-20-15(22)11(7-18)8-19(16(20)23)13-5-6-13/h1-4,8,13-14,21H,5-6,9H2
InChIKeyBPNSZXJWQYKYNZ-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.60
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 51077179) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID51077179
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H14ClN3O3/c17-12-3-1-10(2-4-12)14(21)9-20-15(22)11(7-18)8-19(16(20)23)13-5-6-13/h1-4,8,13-14,21H,5-6,9H2
InChIKeyBPNSZXJWQYKYNZ-UHFFFAOYSA-N
XLogP1.60
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 38778726
1-cyclopropyl-2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carbonitrile
CID 38670791
2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-ethylacetamide
CID 36992089
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 25332957
3-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 30873363
3-[2-(4-bromophenyl)sulfonylethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 38672862
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 55753209
N-(2-chloro-4,6-dimethylphenyl)-2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 38671249
2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 38672078
1-cyclopropyl-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 38671582
1-cyclopropyl-3-[3-(4-fluorophenyl)sulfonylpropyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 47504693
2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 38672304

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (CID 51077179) is 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(CC(O)c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is BPNSZXJWQYKYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-12-3-1-10(2-4-12)14(21)9-20-15(22)11(7-18)8-19(16(20)23)13-5-6-13/h1-4,8,13-14,21H,5-6,9H2.
What are the key properties of 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 331.76 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 51077179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).