3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

C19H18N6O — CID 122308613

IUPAC3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2cccc(C#N)c2)cc(-n2cccc2)n1
InChIInChI=1S/C19H18N6O/c1-14-23-17(12-18(24-14)25-9-2-3-10-25)21-7-8-22-19(26)16-6-4-5-15(11-16)13-20/h2-6,9-12H,7-8H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyNDIQHWUOMVUVAJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.29
Rot. Bonds6

About 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 122308613) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID122308613
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2cccc(C#N)c2)cc(-n2cccc2)n1
InChIInChI=1S/C19H18N6O/c1-14-23-17(12-18(24-14)25-9-2-3-10-25)21-7-8-22-19(26)16-6-4-5-15(11-16)13-20/h2-6,9-12H,7-8H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyNDIQHWUOMVUVAJ-UHFFFAOYSA-N
XLogP2.29
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 71800001
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
6-ethoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
CID 122308691
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
5-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122308636
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
3-cyano-N-[2-(2-pyrazol-1-ylethoxy)ethyl]benzamide
CID 122246704
3-cyano-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122295423
3-fluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56699295
3-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700196
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (CID 122308613) is 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is Cc1nc(NCCNC(=O)c2cccc(C#N)c2)cc(-n2cccc2)n1.
What is the InChIKey of 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is NDIQHWUOMVUVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-14-23-17(12-18(24-14)25-9-2-3-10-25)21-7-8-22-19(26)16-6-4-5-15(11-16)13-20/h2-6,9-12H,7-8H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 346.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 122308613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).