N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide

C30H30ClN7O4S — CID 135540581

IUPACN-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(-c4cc(=O)[nH]c(Nc5ccccc5Cl)n4)cc3[nH]2)cc1
InChIInChI=1S/C30H30ClN7O4S/c1-3-15-38(16-4-2)43(41,42)21-12-9-19(10-13-21)28(40)37-30-33-24-14-11-20(17-26(24)35-30)25-18-27(39)36-29(34-25)32-23-8-6-5-7-22(23)31/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,32,34,36,39)(H2,33,35,37,40)
InChIKeyYPANQBNCMRQZEX-UHFFFAOYSA-N
MW620.14 g/mol
LogP5.77
Rot. Bonds11

About N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide

N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide (PubChem CID 135540581) has the molecular formula C30H30ClN7O4S and a molecular weight of 620.14 g/mol. Its IUPAC name is N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide
PubChem CID135540581
Molecular FormulaC30H30ClN7O4S
Molecular Weight620.14 g/mol
Exact Mass619.18
IUPAC NameN-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(-c4cc(=O)[nH]c(Nc5ccccc5Cl)n4)cc3[nH]2)cc1
InChIInChI=1S/C30H30ClN7O4S/c1-3-15-38(16-4-2)43(41,42)21-12-9-19(10-13-21)28(40)37-30-33-24-14-11-20(17-26(24)35-30)25-18-27(39)36-29(34-25)32-23-8-6-5-7-22(23)31/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,32,34,36,39)(H2,33,35,37,40)
InChIKeyYPANQBNCMRQZEX-UHFFFAOYSA-N
XLogP5.77
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.14
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide (CID 135540581) is N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(-c4cc(=O)[nH]c(Nc5ccccc5Cl)n4)cc3[nH]2)cc1.
What is the InChIKey of N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide?
The InChIKey is YPANQBNCMRQZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O4S/c1-3-15-38(16-4-2)43(41,42)21-12-9-19(10-13-21)28(40)37-30-33-24-14-11-20(17-26(24)35-30)25-18-27(39)36-29(34-25)32-23-8-6-5-7-22(23)31/h5-14,17-18H,3-4,15-16H2,1-2H3,(H2,32,34,36,39)(H2,33,35,37,40).
What are the key properties of N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide?
N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide has a molecular weight of 620.14 g/mol, XLogP of 5.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2-chloroanilino)-6-oxo-1H-pyrimidin-4-yl]-1H-benzimidazol-2-yl]-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 135540581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).