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

C19H14N6 — CID 157494015

IUPACN-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
SMILES[C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc[nH]c4c3)n2)c1
InChIInChI=1S/C19H14N6/c1-20-14-4-2-3-13(9-14)10-19-21-8-7-18(25-19)24-15-5-6-16-17(11-15)23-12-22-16/h2-9,11-12H,10H2,(H,22,23)(H,21,24,25)
InChIKeyKLIHSLPIRLQEFA-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.24
Rot. Bonds4

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

N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine (PubChem CID 157494015) has the molecular formula C19H14N6 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
PubChem CID157494015
Molecular FormulaC19H14N6
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC NameN-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
SMILES[C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc[nH]c4c3)n2)c1
InChIInChI=1S/C19H14N6/c1-20-14-4-2-3-13(9-14)10-19-21-8-7-18(25-19)24-15-5-6-16-17(11-15)23-12-22-16/h2-9,11-12H,10H2,(H,22,23)(H,21,24,25)
InChIKeyKLIHSLPIRLQEFA-UHFFFAOYSA-N
XLogP4.24
TPSA70.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.24
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]-2-methyl-3H-benzimidazol-5-amine
CID 160845167
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 86210860
4-N-(3H-benzimidazol-5-yl)-6-N-methylpyrimidine-4,6-diamine
CID 115265409
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
CID 158280140
N-[4-[(2-benzylpyrimidin-4-yl)amino]-2-methylphenyl]acetamide
CID 166216340
N-(3H-benzimidazol-5-yl)-2-isocyanoacetamide
CID 108814811
6-(3H-benzimidazol-5-ylamino)-1H-1,3,5-triazine-2,4-dione
CID 146541479
N-(3H-benzimidazol-5-ylmethyl)-2-chloropyrimidin-4-amine
CID 88890559
6-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclopropyl-1H-imidazol-2-yl)pyrimidine-4,6-diamine
CID 131801273
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
N-(3H-benzimidazol-5-yl)-2-phenylethanesulfonamide
CID 110724401

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
The IUPAC name of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine (CID 157494015) is N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine.
What is the SMILES notation for N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
The canonical SMILES for N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine is [C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc[nH]c4c3)n2)c1.
What is the InChIKey of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
The InChIKey is KLIHSLPIRLQEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6/c1-20-14-4-2-3-13(9-14)10-19-21-8-7-18(25-19)24-15-5-6-16-17(11-15)23-12-22-16/h2-9,11-12H,10H2,(H,22,23)(H,21,24,25).
What are the key properties of N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine?
N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine has a molecular weight of 326.36 g/mol, XLogP of 4.24, 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]-3H-benzimidazol-5-amine is sourced from PubChem (CID 157494015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).