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

C19H23ClN2O3 — CID 68627106

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C19H23ClN2O3/c1-2-14-17(16(24)9-11-5-3-4-6-11)18(22-19(25)21-14)12-7-8-15(23)13(20)10-12/h7-8,10-11,18,23H,2-6,9H2,1H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyIZMUSTZIUSDCGE-SFHVURJKSA-N
MW362.86 g/mol
LogP4.21
Rot. Bonds5

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

(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 68627106) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID68627106
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C19H23ClN2O3/c1-2-14-17(16(24)9-11-5-3-4-6-11)18(22-19(25)21-14)12-7-8-15(23)13(20)10-12/h7-8,10-11,18,23H,2-6,9H2,1H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyIZMUSTZIUSDCGE-SFHVURJKSA-N
XLogP4.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.21
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-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (CID 68627106) is (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is IZMUSTZIUSDCGE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-2-14-17(16(24)9-11-5-3-4-6-11)18(22-19(25)21-14)12-7-8-15(23)13(20)10-12/h7-8,10-11,18,23H,2-6,9H2,1H3,(H2,21,22,25)/t18-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(2-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 362.86 g/mol, XLogP of 4.21, 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-cyclopentylacetyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 68627106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).