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

C20H25ClN2O3 — CID 70683099

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CCC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O3/c1-2-15-18(17(25)9-7-12-5-3-4-6-12)19(23-20(26)22-15)13-8-10-16(24)14(21)11-13/h8,10-12,19,24H,2-7,9H2,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyMUXCHIPGZBYDSA-IBGZPJMESA-N
MW376.88 g/mol
LogP4.60
Rot. Bonds6

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

(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70683099) 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-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70683099
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CCC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C20H25ClN2O3/c1-2-15-18(17(25)9-7-12-5-3-4-6-12)19(23-20(26)22-15)13-8-10-16(24)14(21)11-13/h8,10-12,19,24H,2-7,9H2,1H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyMUXCHIPGZBYDSA-IBGZPJMESA-N
XLogP4.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (CID 70683099) is (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CCC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is MUXCHIPGZBYDSA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-2-15-18(17(25)9-7-12-5-3-4-6-12)19(23-20(26)22-15)13-8-10-16(24)14(21)11-13/h8,10-12,19,24H,2-7,9H2,1H3,(H2,22,23,26)/t19-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 376.88 g/mol, XLogP of 4.60, 6 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-(3-cyclopentylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70683099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).