(4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one

C21H27N3O3 — CID 70901664

IUPAC(4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C2=NC[C@H](C3CCCCC3)O2)[C@H](c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C21H27N3O3/c1-2-16-18(20-22-12-17(27-20)13-7-4-3-5-8-13)19(24-21(26)23-16)14-9-6-10-15(25)11-14/h6,9-11,13,17,19,25H,2-5,7-8,12H2,1H3,(H2,23,24,26)/t17-,19+/m1/s1
InChIKeyAJORCFLMZFJQRO-MJGOQNOKSA-N
MW369.47 g/mol
LogP3.79
Rot. Bonds4

About (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70901664) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70901664
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C2=NC[C@H](C3CCCCC3)O2)[C@H](c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C21H27N3O3/c1-2-16-18(20-22-12-17(27-20)13-7-4-3-5-8-13)19(24-21(26)23-16)14-9-6-10-15(25)11-14/h6,9-11,13,17,19,25H,2-5,7-8,12H2,1H3,(H2,23,24,26)/t17-,19+/m1/s1
InChIKeyAJORCFLMZFJQRO-MJGOQNOKSA-N
XLogP3.79
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one with MolForge

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Related Compounds

cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46194202
4-(3-chloro-4-hydroxyphenyl)-5-(5-cyclohexyl-1,3-oxazol-2-yl)-6-ethyl-3,4-dihydro-1H-pyrimidin-2-one
CID 70901568
propyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488798
cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46194070
5-acetyl-6-ethyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 20707073
3-cyclohexylphenol
CID 16036
cyclohexylmethyl 6-ethynyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398337
cyclopentyl 4-ethyl-6-(3-hydroxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91110319
4-(3-hydroxyphenyl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23960769
propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847018
cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68641623
cyclohexylmethyl 6-ethyl-4-(3-hydroxy-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588045

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 70901664) is (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C2=NC[C@H](C3CCCCC3)O2)[C@H](c2cccc(O)c2)NC(=O)N1.
What is the InChIKey of (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is AJORCFLMZFJQRO-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-16-18(20-22-12-17(27-20)13-7-4-3-5-8-13)19(24-21(26)23-16)14-9-6-10-15(25)11-14/h6,9-11,13,17,19,25H,2-5,7-8,12H2,1H3,(H2,23,24,26)/t17-,19+/m1/s1.
What are the key properties of (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 369.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(5S)-5-cyclohexyl-4,5-dihydro-1,3-oxazol-2-yl]-6-ethyl-4-(3-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70901664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).