2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide

C21H21N3O3S — CID 110529538

IUPAC2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13-19(14(2)25)20(24-21(28)22-13)15-8-10-17(11-9-15)27-12-18(26)23-16-6-4-3-5-7-16/h3-11,20H,12H2,1-2H3,(H,23,26)(H2,22,24,28)
InChIKeyWLXGOKYSAONYDZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.09
Rot. Bonds6

About 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide

2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide (PubChem CID 110529538) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
PubChem CID110529538
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13-19(14(2)25)20(24-21(28)22-13)15-8-10-17(11-9-15)27-12-18(26)23-16-6-4-3-5-7-16/h3-11,20H,12H2,1-2H3,(H,23,26)(H2,22,24,28)
InChIKeyWLXGOKYSAONYDZ-UHFFFAOYSA-N
XLogP3.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-(4-pentoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3729149
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
4-(4-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920262
(4R)-N-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6967864
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150
ethyl 4-[4-(2-anilino-2-oxoethoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846232
methyl 4-[4-[4-[4-(5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235526
ethyl 4-[[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 19591150
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 45103568
(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1034010
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 2959723

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide (CID 110529538) is 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide is CC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide?
The InChIKey is WLXGOKYSAONYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-19(14(2)25)20(24-21(28)22-13)15-8-10-17(11-9-15)27-12-18(26)23-16-6-4-3-5-7-16/h3-11,20H,12H2,1-2H3,(H,23,26)(H2,22,24,28).
What are the key properties of 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide?
2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide is sourced from PubChem (CID 110529538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).