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

C16H20N2O4 — CID 1081086

IUPAC(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC
InChIInChI=1S/C16H20N2O4/c1-5-22-13-8-11(6-7-12(13)21-4)15-14(10(3)19)9(2)17-16(20)18-15/h6-8,15H,5H2,1-4H3,(H2,17,18,20)/t15-/m0/s1
InChIKeyNKPZAYIMNUUPJK-HNNXBMFYSA-N
MW304.35 g/mol
LogP2.31
Rot. Bonds5

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

(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 1081086) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID1081086
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC
InChIInChI=1S/C16H20N2O4/c1-5-22-13-8-11(6-7-12(13)21-4)15-14(10(3)19)9(2)17-16(20)18-15/h6-8,15H,5H2,1-4H3,(H2,17,18,20)/t15-/m0/s1
InChIKeyNKPZAYIMNUUPJK-HNNXBMFYSA-N
XLogP2.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
2-chloroethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7219062
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753
methyl 4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4646157
[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5287257
5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 50888139
(4S)-N-(2,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840401
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192679
ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2863237
ethyl 4-(3-cyclopentyloxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142652683

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 1081086) is (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC.
What is the InChIKey of (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is NKPZAYIMNUUPJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-5-22-13-8-11(6-7-12(13)21-4)15-14(10(3)19)9(2)17-16(20)18-15/h6-8,15H,5H2,1-4H3,(H2,17,18,20)/t15-/m0/s1.
What are the key properties of (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 304.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 1081086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).