(4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

C24H19ClN4OS — CID 136767133

IUPAC(4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc([C@H]2NC(=S)NC(c3cccc(Cl)c3)=C2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H19ClN4OS/c1-30-17-11-9-14(10-12-17)21-20(23-26-18-7-2-3-8-19(18)27-23)22(29-24(31)28-21)15-5-4-6-16(25)13-15/h2-13,21H,1H3,(H,26,27)(H2,28,29,31)/t21-/m1/s1
InChIKeyWVGJKKHEIFMPHR-OAQYLSRUSA-N
MW446.96 g/mol
LogP5.31
Rot. Bonds4

About (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

(4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 136767133) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name(4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID136767133
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name(4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc([C@H]2NC(=S)NC(c3cccc(Cl)c3)=C2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H19ClN4OS/c1-30-17-11-9-14(10-12-17)21-20(23-26-18-7-2-3-8-19(18)27-23)22(29-24(31)28-21)15-5-4-6-16(25)13-15/h2-13,21H,1H3,(H,26,27)(H2,28,29,31)/t21-/m1/s1
InChIKeyWVGJKKHEIFMPHR-OAQYLSRUSA-N
XLogP5.31
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.31
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

5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4535425
(4S)-5-(1H-benzimidazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 136810404
(4R)-5-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 136906278
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874890
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
N-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 44524556
2-(3-chlorophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
CID 1101728
4-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)-N-methylaniline
CID 168555273
2-(4-chloro-2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65018051
N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 139215317
2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole
CID 68837833

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 136767133) is (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is COc1ccc([C@H]2NC(=S)NC(c3cccc(Cl)c3)=C2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is WVGJKKHEIFMPHR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-30-17-11-9-14(10-12-17)21-20(23-26-18-7-2-3-8-19(18)27-23)22(29-24(31)28-21)15-5-4-6-16(25)13-15/h2-13,21H,1H3,(H,26,27)(H2,28,29,31)/t21-/m1/s1.
What are the key properties of (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
(4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 446.96 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(1H-benzimidazol-2-yl)-6-(3-chlorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 136767133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).