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

C19H18ClN3O2S — CID 2874890

IUPACN-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-11-16(18(24)22-14-5-3-4-13(20)10-14)17(23-19(26)21-11)12-6-8-15(25-2)9-7-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,26)
InChIKeyZAADMOLEHFSFHV-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.78
Rot. Bonds4

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

N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2874890) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2874890
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-11-16(18(24)22-14-5-3-4-13(20)10-14)17(23-19(26)21-11)12-6-8-15(25-2)9-7-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,26)
InChIKeyZAADMOLEHFSFHV-UHFFFAOYSA-N
XLogP3.78
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
N-(3-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4033697
N,4-bis(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3131735
(4R)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124225
(4R)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1350708
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
(4R)-4-(3-chlorophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1359654
(4S)-4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989826
4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4128119
4-(2-chlorophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874495
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525
N-(3-chlorophenyl)-6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920366

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2874890) is N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ZAADMOLEHFSFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11-16(18(24)22-14-5-3-4-13(20)10-14)17(23-19(26)21-11)12-6-8-15(25-2)9-7-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,26).
What are the key properties of N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2874890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).