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

C23H25N3O5S — CID 10115180

IUPAC[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H25N3O5S/c1-12-6-8-16(9-7-12)25-22(28)19-13(2)24-23(32)26-20(19)15-10-17(29-4)21(31-14(3)27)18(11-15)30-5/h6-11,20H,1-5H3,(H,25,28)(H2,24,26,32)
InChIKeyFTQIQGLVKULGNC-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.37
Rot. Bonds6

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

[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate (PubChem CID 10115180) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate
PubChem CID10115180
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H25N3O5S/c1-12-6-8-16(9-7-12)25-22(28)19-13(2)24-23(32)26-20(19)15-10-17(29-4)21(31-14(3)27)18(11-15)30-5/h6-11,20H,1-5H3,(H,25,28)(H2,24,26,32)
InChIKeyFTQIQGLVKULGNC-UHFFFAOYSA-N
XLogP3.37
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3739058
(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41056818
(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27479191
(4S)-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158672
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851182
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460929
(4R)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124225
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283
4-(2-methoxynaphthalen-1-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3108016
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate (CID 10115180) is [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate is COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate?
The InChIKey is FTQIQGLVKULGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-12-6-8-16(9-7-12)25-22(28)19-13(2)24-23(32)26-20(19)15-10-17(29-4)21(31-14(3)27)18(11-15)30-5/h6-11,20H,1-5H3,(H,25,28)(H2,24,26,32).
What are the key properties of [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate?
[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate has a molecular weight of 455.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate is sourced from PubChem (CID 10115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).