1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C22H24N2O4S — CID 110529584

IUPAC1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(C)=O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-13-19(14(2)25)20(24-22(29)23-13)16-10-17(26-3)21(18(11-16)27-4)28-12-15-8-6-5-7-9-15/h5-11,20H,12H2,1-4H3,(H2,23,24,29)
InChIKeyFIZFVDDMJSCNAU-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.66
Rot. Bonds7

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

1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 110529584) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID110529584
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(C)=O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-13-19(14(2)25)20(24-22(29)23-13)16-10-17(26-3)21(18(11-16)27-4)28-12-15-8-6-5-7-9-15/h5-11,20H,12H2,1-4H3,(H2,23,24,29)
InChIKeyFIZFVDDMJSCNAU-UHFFFAOYSA-N
XLogP3.66
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2982659
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
(4R)-N-benzyl-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 29055936
1-[6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529568
methyl (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500288
2-methylpropyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45155018
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3567983
(2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462419
(2S)-2-[4-[(4R)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462421
1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302596
1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529661

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 110529584) is 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is COc1cc(C2NC(=S)NC(C)=C2C(C)=O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is FIZFVDDMJSCNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13-19(14(2)25)20(24-22(29)23-13)16-10-17(26-3)21(18(11-16)27-4)28-12-15-8-6-5-7-9-15/h5-11,20H,12H2,1-4H3,(H2,23,24,29).
What are the key properties of 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 412.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 110529584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).