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

C22H29ClN2O3 — CID 68627033

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CCC2CCCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C22H29ClN2O3/c1-2-17-20(19(27)11-9-14-7-5-3-4-6-8-14)21(25-22(28)24-17)15-10-12-18(26)16(23)13-15/h10,12-14,21,26H,2-9,11H2,1H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyKSOMWQCXSWLFSN-NRFANRHFSA-N
MW404.94 g/mol
LogP5.38
Rot. Bonds6

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

(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 68627033) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID68627033
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CCC2CCCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C22H29ClN2O3/c1-2-17-20(19(27)11-9-14-7-5-3-4-6-8-14)21(25-22(28)24-17)15-10-12-18(26)16(23)13-15/h10,12-14,21,26H,2-9,11H2,1H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyKSOMWQCXSWLFSN-NRFANRHFSA-N
XLogP5.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.38
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-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one (CID 68627033) is (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CCC2CCCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is KSOMWQCXSWLFSN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-2-17-20(19(27)11-9-14-7-5-3-4-6-8-14)21(25-22(28)24-17)15-10-12-18(26)16(23)13-15/h10,12-14,21,26H,2-9,11H2,1H3,(H2,24,25,28)/t21-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-chloro-4-hydroxyphenyl)-5-(3-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 404.94 g/mol, XLogP of 5.38, 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-cycloheptylpropanoyl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 68627033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).