3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile

C19H15N7 — CID 89434057

IUPAC3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1nc2ccc(Nc3ccnc(Nc4cccc(C#N)c4)n3)cc2[nH]1
InChIInChI=1S/C19H15N7/c1-12-22-16-6-5-15(10-17(16)23-12)24-18-7-8-21-19(26-18)25-14-4-2-3-13(9-14)11-20/h2-10H,1H3,(H,22,23)(H2,21,24,25,26)
InChIKeyVOKMFTWMHGOGDJ-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.02
Rot. Bonds4

About 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 89434057) has the molecular formula C19H15N7 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID89434057
Molecular FormulaC19H15N7
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1nc2ccc(Nc3ccnc(Nc4cccc(C#N)c4)n3)cc2[nH]1
InChIInChI=1S/C19H15N7/c1-12-22-16-6-5-15(10-17(16)23-12)24-18-7-8-21-19(26-18)25-14-4-2-3-13(9-14)11-20/h2-10H,1H3,(H,22,23)(H2,21,24,25,26)
InChIKeyVOKMFTWMHGOGDJ-UHFFFAOYSA-N
XLogP4.02
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112905475
N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine
CID 160845167
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041
3-[(6-bromo-1H-benzimidazol-2-yl)amino]benzonitrile
CID 82563444
3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112895118
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 89434057) is 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile is Cc1nc2ccc(Nc3ccnc(Nc4cccc(C#N)c4)n3)cc2[nH]1.
What is the InChIKey of 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VOKMFTWMHGOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7/c1-12-22-16-6-5-15(10-17(16)23-12)24-18-7-8-21-19(26-18)25-14-4-2-3-13(9-14)11-20/h2-10H,1H3,(H,22,23)(H2,21,24,25,26).
What are the key properties of 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 341.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 89434057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).