4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

C19H19N7O — CID 122328719

IUPAC4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ncn(-c2cc(NCCNC(=O)c3ccc(C#N)cc3)ncn2)c1C
InChIInChI=1S/C19H19N7O/c1-13-14(2)26(12-25-13)18-9-17(23-11-24-18)21-7-8-22-19(27)16-5-3-15(10-20)4-6-16/h3-6,9,11-12H,7-8H2,1-2H3,(H,22,27)(H,21,23,24)
InChIKeyWDURKYNKDSREMT-UHFFFAOYSA-N
MW361.41 g/mol
LogP1.99
Rot. Bonds6

About 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 122328719) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID122328719
Molecular FormulaC19H19N7O
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ncn(-c2cc(NCCNC(=O)c3ccc(C#N)cc3)ncn2)c1C
InChIInChI=1S/C19H19N7O/c1-13-14(2)26(12-25-13)18-9-17(23-11-24-18)21-7-8-22-19(27)16-5-3-15(10-20)4-6-16/h3-6,9,11-12H,7-8H2,1-2H3,(H,22,27)(H,21,23,24)
InChIKeyWDURKYNKDSREMT-UHFFFAOYSA-N
XLogP1.99
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328717
3-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56922378
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 122328563
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122328733
1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328894
2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122328809
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 122328666
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56919908
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 122328709
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122328734
4-cyano-N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122313953
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 122328719) is 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is Cc1ncn(-c2cc(NCCNC(=O)c3ccc(C#N)cc3)ncn2)c1C.
What is the InChIKey of 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is WDURKYNKDSREMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O/c1-13-14(2)26(12-25-13)18-9-17(23-11-24-18)21-7-8-22-19(27)16-5-3-15(10-20)4-6-16/h3-6,9,11-12H,7-8H2,1-2H3,(H,22,27)(H,21,23,24).
What are the key properties of 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 361.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122328719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).