(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one

C20H25ClN2O3 — CID 70689396

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O3/c1-2-15-18(17(25)10-12-6-4-3-5-7-12)19(23-20(26)22-15)13-8-9-16(24)14(21)11-13/h8-9,11-12,19,24H,2-7,10H2,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyZJKDQHXLHBNNCO-IBGZPJMESA-N
MW376.88 g/mol
LogP4.60
Rot. Bonds5

About (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70689396) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70689396
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O3/c1-2-15-18(17(25)10-12-6-4-3-5-7-12)19(23-20(26)22-15)13-8-9-16(24)14(21)11-13/h8-9,11-12,19,24H,2-7,10H2,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyZJKDQHXLHBNNCO-IBGZPJMESA-N
XLogP4.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.60
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)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (CID 70689396) is (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is ZJKDQHXLHBNNCO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-2-15-18(17(25)10-12-6-4-3-5-7-12)19(23-20(26)22-15)13-8-9-16(24)14(21)11-13/h8-9,11-12,19,24H,2-7,10H2,1H3,(H2,22,23,26)/t19-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 376.88 g/mol, XLogP of 4.60, 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)-5-(2-cyclohexylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70689396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).