6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one

C21H27ClN2O3 — CID 91296602

IUPAC6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCC1=NC(=O)NC(c2ccc(O)c(Cl)c2)C1C(=O)CC1CCCC(C)C1
InChIInChI=1S/C21H27ClN2O3/c1-3-16-19(18(26)10-13-6-4-5-12(2)9-13)20(24-21(27)23-16)14-7-8-17(25)15(22)11-14/h7-8,11-13,19-20,25H,3-6,9-10H2,1-2H3,(H,24,27)
InChIKeyREFGLEPVKYJPFA-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.06
Rot. Bonds5

About 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one

6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one (PubChem CID 91296602) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one
PubChem CID91296602
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCC1=NC(=O)NC(c2ccc(O)c(Cl)c2)C1C(=O)CC1CCCC(C)C1
InChIInChI=1S/C21H27ClN2O3/c1-3-16-19(18(26)10-13-6-4-5-12(2)9-13)20(24-21(27)23-16)14-7-8-17(25)15(22)11-14/h7-8,11-13,19-20,25H,3-6,9-10H2,1-2H3,(H,24,27)
InChIKeyREFGLEPVKYJPFA-UHFFFAOYSA-N
XLogP5.06
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one (CID 91296602) is 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one is CCC1=NC(=O)NC(c2ccc(O)c(Cl)c2)C1C(=O)CC1CCCC(C)C1.
What is the InChIKey of 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one?
The InChIKey is REFGLEPVKYJPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-3-16-19(18(26)10-13-6-4-5-12(2)9-13)20(24-21(27)23-16)14-7-8-17(25)15(22)11-14/h7-8,11-13,19-20,25H,3-6,9-10H2,1-2H3,(H,24,27).
What are the key properties of 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one?
6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one has a molecular weight of 390.91 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-hydroxyphenyl)-4-ethyl-5-[2-(3-methylcyclohexyl)acetyl]-5,6-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 91296602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).