1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C21H22N2O2S — CID 110529371

IUPAC1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H22N2O2S/c1-13-8-10-16(11-9-13)12-25-18-7-5-4-6-17(18)20-19(15(3)24)14(2)22-21(26)23-20/h4-11,20H,12H2,1-3H3,(H2,22,23,26)
InChIKeyKGKQXTQIYLLMLP-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.96
Rot. Bonds5

About 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 110529371) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID110529371
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H22N2O2S/c1-13-8-10-16(11-9-13)12-25-18-7-5-4-6-17(18)20-19(15(3)24)14(2)22-21(26)23-20/h4-11,20H,12H2,1-3H3,(H2,22,23,26)
InChIKeyKGKQXTQIYLLMLP-UHFFFAOYSA-N
XLogP3.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
1-[(4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 761962
1-[4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529613
1-[6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529568
benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089313
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529584
methyl (4S)-4-[2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1041116
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
methyl (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500288
6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2962566

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 110529371) is 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCc1ccc(C)cc1.
What is the InChIKey of 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is KGKQXTQIYLLMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13-8-10-16(11-9-13)12-25-18-7-5-4-6-17(18)20-19(15(3)24)14(2)22-21(26)23-20/h4-11,20H,12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 366.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 110529371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).