N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine

C20H16N6 — CID 160845167

IUPACN-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine
SMILES[C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc(C)[nH]c4c3)n2)c1
InChIInChI=1S/C20H16N6/c1-13-23-17-7-6-16(12-18(17)24-13)25-19-8-9-22-20(26-19)11-14-4-3-5-15(10-14)21-2/h3-10,12H,11H2,1H3,(H,23,24)(H,22,25,26)
InChIKeyZFMYLDUEWYBSPT-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.55
Rot. Bonds4

About N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine

N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine (PubChem CID 160845167) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine
PubChem CID160845167
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC NameN-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine
SMILES[C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc(C)[nH]c4c3)n2)c1
InChIInChI=1S/C20H16N6/c1-13-23-17-7-6-16(12-18(17)24-13)25-19-8-9-22-20(26-19)11-14-4-3-5-15(10-14)21-2/h3-10,12H,11H2,1H3,(H,23,24)(H,22,25,26)
InChIKeyZFMYLDUEWYBSPT-UHFFFAOYSA-N
XLogP4.55
TPSA70.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
CID 157494015
3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 89434057
1-methyl-2-(2-methyl-3H-benzimidazol-5-yl)hydrazine
CID 170206143
N-[4-[(2-benzylpyrimidin-4-yl)amino]-2-methylphenyl]acetamide
CID 166216340
4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine
CID 12730721
2-methyl-N-[(3-nitrophenyl)methyl]-3H-benzimidazol-5-amine
CID 43232967
N-(furan-3-ylmethyl)-2-methyl-3H-benzimidazol-5-amine
CID 55163006
N-methyl-1-[4-(2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl]methanamine
CID 116897507
N-(2-methyl-3H-benzimidazol-5-yl)ethanesulfonamide
CID 64584356
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]phenol
CID 43746360
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
N-methyl-2-[4-(2-methyl-3H-benzimidazol-5-yl)pyrimidin-2-yl]ethanamine
CID 116897788

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine?
The IUPAC name of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine (CID 160845167) is N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine.
What is the SMILES notation for N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine?
The canonical SMILES for N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine is [C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc(C)[nH]c4c3)n2)c1.
What is the InChIKey of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine?
The InChIKey is ZFMYLDUEWYBSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6/c1-13-23-17-7-6-16(12-18(17)24-13)25-19-8-9-22-20(26-19)11-14-4-3-5-15(10-14)21-2/h3-10,12H,11H2,1H3,(H,23,24)(H,22,25,26).
What are the key properties of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine?
N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine has a molecular weight of 340.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-2-methyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 160845167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).