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

C21H27ClN2O3 — CID 70693595

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCC(C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C21H27ClN2O3/c1-3-16-19(18(26)10-13-6-4-12(2)5-7-13)20(24-21(27)23-16)14-8-9-17(25)15(22)11-14/h8-9,11-13,20,25H,3-7,10H2,1-2H3,(H2,23,24,27)/t12?,13?,20-/m0/s1
InChIKeyGAZBQEYFEXPPIV-BTYVIFEQSA-N
MW390.91 g/mol
LogP4.85
Rot. Bonds5

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

(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70693595) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70693595
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCC(C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C21H27ClN2O3/c1-3-16-19(18(26)10-13-6-4-12(2)5-7-13)20(24-21(27)23-16)14-8-9-17(25)15(22)11-14/h8-9,11-13,20,25H,3-7,10H2,1-2H3,(H2,23,24,27)/t12?,13?,20-/m0/s1
InChIKeyGAZBQEYFEXPPIV-BTYVIFEQSA-N
XLogP4.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 70693595) is (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CC2CCC(C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is GAZBQEYFEXPPIV-BTYVIFEQSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-3-16-19(18(26)10-13-6-4-12(2)5-7-13)20(24-21(27)23-16)14-8-9-17(25)15(22)11-14/h8-9,11-13,20,25H,3-7,10H2,1-2H3,(H2,23,24,27)/t12?,13?,20-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 390.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-[2-(4-methylcyclohexyl)acetyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70693595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).