4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H21N3O3S — CID 2852357

IUPAC4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O
InChIInChI=1S/C20H21N3O3S/c1-11-4-7-14(8-5-11)22-19(25)17-12(2)21-20(27)23-18(17)13-6-9-15(24)16(10-13)26-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,27)
InChIKeyJOOFAPFINIYZPB-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.14
Rot. Bonds4

About 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2852357) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2852357
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O
InChIInChI=1S/C20H21N3O3S/c1-11-4-7-14(8-5-11)22-19(25)17-12(2)21-20(27)23-18(17)13-6-9-15(24)16(10-13)26-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,27)
InChIKeyJOOFAPFINIYZPB-UHFFFAOYSA-N
XLogP3.14
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2852357) is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is JOOFAPFINIYZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-4-7-14(8-5-11)22-19(25)17-12(2)21-20(27)23-18(17)13-6-9-15(24)16(10-13)26-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,27).
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2852357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).