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

C21H22ClN3O2S — CID 2077863

IUPAC(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N(C)C(=S)N2C)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-13-18(20(26)23-16-9-7-15(22)8-10-16)19(25(3)21(28)24(13)2)14-5-11-17(27-4)12-6-14/h5-12,19H,1-4H3,(H,23,26)/t19-/m0/s1
InChIKeyCZPAGZSRNMPJPR-IBGZPJMESA-N
MW415.95 g/mol
LogP4.46
Rot. Bonds4

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

(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide (PubChem CID 2077863) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
PubChem CID2077863
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N(C)C(=S)N2C)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-13-18(20(26)23-16-9-7-15(22)8-10-16)19(25(3)21(28)24(13)2)14-5-11-17(27-4)12-6-14/h5-12,19H,1-4H3,(H,23,26)/t19-/m0/s1
InChIKeyCZPAGZSRNMPJPR-IBGZPJMESA-N
XLogP4.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 139237803
(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
CID 2339381
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578877
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633778
(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878437
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
2-methoxyethyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763312
6-(4-chloroanilino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850129
N-(4-chlorophenyl)-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112850162
ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate
CID 17464793
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide (CID 2077863) is (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N(C)C(=S)N2C)cc1.
What is the InChIKey of (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
The InChIKey is CZPAGZSRNMPJPR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-18(20(26)23-16-9-7-15(22)8-10-16)19(25(3)21(28)24(13)2)14-5-11-17(27-4)12-6-14/h5-12,19H,1-4H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2077863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).