methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

C25H29N3O5S — CID 24502442

IUPACmethyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCCCN1C(=S)NC(c2ccccc2C(=O)OC)C(C(=O)Nc2cc(OC)ccc2OC)=C1C
InChIInChI=1S/C25H29N3O5S/c1-6-13-28-15(2)21(23(29)26-19-14-16(31-3)11-12-20(19)32-4)22(27-25(28)34)17-9-7-8-10-18(17)24(30)33-5/h7-12,14,22H,6,13H2,1-5H3,(H,26,29)(H,27,34)
InChIKeyRRFCJFBNVZHQSO-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.04
Rot. Bonds8

About methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (PubChem CID 24502442) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
PubChem CID24502442
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Namemethyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCCCN1C(=S)NC(c2ccccc2C(=O)OC)C(C(=O)Nc2cc(OC)ccc2OC)=C1C
InChIInChI=1S/C25H29N3O5S/c1-6-13-28-15(2)21(23(29)26-19-14-16(31-3)11-12-20(19)32-4)22(27-25(28)34)17-9-7-8-10-18(17)24(30)33-5/h7-12,14,22H,6,13H2,1-5H3,(H,26,29)(H,27,34)
InChIKeyRRFCJFBNVZHQSO-UHFFFAOYSA-N
XLogP4.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502925
N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 43033624
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502956
(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322075
3-cyclopropyl-N-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615431
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994816
[6-(2-butoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527867
[3-ethyl-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528249
methyl 3-(3,5-dimethylphenyl)-6-(2-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502445
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015
N-(2,5-dimethoxyphenyl)-4-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23968550
[4-methyl-6-(2-methylphenyl)-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527763

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The IUPAC name of methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (CID 24502442) is methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is CCCN1C(=S)NC(c2ccccc2C(=O)OC)C(C(=O)Nc2cc(OC)ccc2OC)=C1C.
What is the InChIKey of methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The InChIKey is RRFCJFBNVZHQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-6-13-28-15(2)21(23(29)26-19-14-16(31-3)11-12-20(19)32-4)22(27-25(28)34)17-9-7-8-10-18(17)24(30)33-5/h7-12,14,22H,6,13H2,1-5H3,(H,26,29)(H,27,34).
What are the key properties of methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate has a molecular weight of 483.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is sourced from PubChem (CID 24502442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).