3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione

C17H18N2O4 — CID 25267898

IUPAC3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)ccn(C2CCC(O)CC2)c1=O
InChIInChI=1S/C17H18N2O4/c20-14-8-6-13(7-9-14)18-11-10-15(21)19(17(18)23)16(22)12-4-2-1-3-5-12/h1-5,10-11,13-14,20H,6-9H2
InChIKeyNIKDCOLESHPJTN-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.17
Rot. Bonds2

About 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione

3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione (PubChem CID 25267898) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
PubChem CID25267898
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)ccn(C2CCC(O)CC2)c1=O
InChIInChI=1S/C17H18N2O4/c20-14-8-6-13(7-9-14)18-11-10-15(21)19(17(18)23)16(22)12-4-2-1-3-5-12/h1-5,10-11,13-14,20H,6-9H2
InChIKeyNIKDCOLESHPJTN-UHFFFAOYSA-N
XLogP1.17
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 10071574
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione
CID 102372543
3-benzoyl-1-(5-oxocyclopenten-1-yl)pyrimidine-2,4-dione
CID 132530733
[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate
CID 11037840
[(1R,4S)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclohex-2-en-1-yl] 4-nitrobenzoate
CID 25267894
3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal
CID 170428858
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 164941062
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 23255466

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione (CID 25267898) is 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione is O=C(c1ccccc1)n1c(=O)ccn(C2CCC(O)CC2)c1=O.
What is the InChIKey of 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione?
The InChIKey is NIKDCOLESHPJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-14-8-6-13(7-9-14)18-11-10-15(21)19(17(18)23)16(22)12-4-2-1-3-5-12/h1-5,10-11,13-14,20H,6-9H2.
What are the key properties of 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione?
3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione has a molecular weight of 314.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione is sourced from PubChem (CID 25267898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).