(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C15H16N2O3 — CID 40511701

IUPAC(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=Cc1cccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1O
InChIInChI=1S/C15H16N2O3/c1-4-10-6-5-7-11(14(10)19)13-12(9(3)18)8(2)16-15(20)17-13/h4-7,13,19H,1H2,2-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyQIZPJWMZRHZZDL-ZDUSSCGKSA-N
MW272.30 g/mol
LogP2.25
Rot. Bonds3

About (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 40511701) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID40511701
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=Cc1cccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1O
InChIInChI=1S/C15H16N2O3/c1-4-10-6-5-7-11(14(10)19)13-12(9(3)18)8(2)16-15(20)17-13/h4-7,13,19H,1H2,2-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyQIZPJWMZRHZZDL-ZDUSSCGKSA-N
XLogP2.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781417
(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781415
(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 6936160
(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 40522970
(4S)-5-benzoyl-4-(2-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7798146
methyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3109177
4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 53426134
ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 15361019
4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2912658
(4R)-5-benzoyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 701290
(4S)-5-acetyl-4-(2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 787064
methyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 793251

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 40511701) is (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is C=Cc1cccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1O.
What is the InChIKey of (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is QIZPJWMZRHZZDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-10-6-5-7-11(14(10)19)13-12(9(3)18)8(2)16-15(20)17-13/h4-7,13,19H,1H2,2-3H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 272.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 40511701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).