2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine

C25H28ClN5O — CID 58896587

IUPAC2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine
SMILESCOc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(C)cn3)C(C)C)c2n1C
InChIInChI=1S/C25H28ClN5O/c1-15(2)31(22-11-10-16(3)14-27-22)20-9-7-8-19-24(20)30(5)25(28-19)29-23-17(4)12-18(26)13-21(23)32-6/h7-15H,1-6H3,(H,28,29)
InChIKeyAGBNBNMMFYLKHO-UHFFFAOYSA-N
MW449.99 g/mol
LogP6.54
Rot. Bonds6

About 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine

2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine (PubChem CID 58896587) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine
PubChem CID58896587
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine
SMILESCOc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(C)cn3)C(C)C)c2n1C
InChIInChI=1S/C25H28ClN5O/c1-15(2)31(22-11-10-16(3)14-27-22)20-9-7-8-19-24(20)30(5)25(28-19)29-23-17(4)12-18(26)13-21(23)32-6/h7-15H,1-6H3,(H,28,29)
InChIKeyAGBNBNMMFYLKHO-UHFFFAOYSA-N
XLogP6.54
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine (CID 58896587) is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine is COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(C)cn3)C(C)C)c2n1C.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine?
The InChIKey is AGBNBNMMFYLKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-15(2)31(22-11-10-16(3)14-27-22)20-9-7-8-19-24(20)30(5)25(28-19)29-23-17(4)12-18(26)13-21(23)32-6/h7-15H,1-6H3,(H,28,29).
What are the key properties of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine?
2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine has a molecular weight of 449.99 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine is sourced from PubChem (CID 58896587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).