N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide

C20H16N7O+ — CID 176517176

IUPACN-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide
SMILES[H]/N=C(\c1ccncn1)c1cc(NC(=O)C2=[N+]=C=C(C#N)C(C)=C2C)ccc1N
InChIInChI=1S/C20H15N7O/c1-11-12(2)19(25-9-13(11)8-21)20(28)27-14-3-4-16(22)15(7-14)18(23)17-5-6-24-10-26-17/h3-7,10,22-23,28H,1-2H3/p+1/b23-18-
InChIKeyUYRYDVPWNUZHHI-NKFKGCMQSA-O
MW370.40 g/mol
LogP1.39
Rot. Bonds4

About N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide

N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide (PubChem CID 176517176) has the molecular formula C20H16N7O+ and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide
PubChem CID176517176
Molecular FormulaC20H16N7O+
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC NameN-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide
SMILES[H]/N=C(\c1ccncn1)c1cc(NC(=O)C2=[N+]=C=C(C#N)C(C)=C2C)ccc1N
InChIInChI=1S/C20H15N7O/c1-11-12(2)19(25-9-13(11)8-21)20(28)27-14-3-4-16(22)15(7-14)18(23)17-5-6-24-10-26-17/h3-7,10,22-23,28H,1-2H3/p+1/b23-18-
InChIKeyUYRYDVPWNUZHHI-NKFKGCMQSA-O
XLogP1.39
TPSA142.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium
CID 176517175
N-[4-amino-3-(6-methylpyridine-2-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155481963
N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155698783
5-cyano-3,4-dimethyl-N-[4-(oxan-2-ylamino)-3-(pyrimidine-4-carboximidoyl)phenyl]pyridine-2-carboxamide
CID 155482263
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-2-cyano-3-ethylpyridine-4-carboxamide
CID 155481751
N-[4-amino-3-(6-methylpyridazine-4-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482723
N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482084
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
N-(4-amino-3-ethanimidoylphenyl)-5-cyano-3-prop-1-en-2-ylpyridine-2-carboxamide
CID 155482411
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 155482677
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide (CID 176517176) is N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide is [H]/N=C(\c1ccncn1)c1cc(NC(=O)C2=[N+]=C=C(C#N)C(C)=C2C)ccc1N.
What is the InChIKey of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide?
The InChIKey is UYRYDVPWNUZHHI-NKFKGCMQSA-O. The full InChI is InChI=1S/C20H15N7O/c1-11-12(2)19(25-9-13(11)8-21)20(28)27-14-3-4-16(22)15(7-14)18(23)17-5-6-24-10-26-17/h3-7,10,22-23,28H,1-2H3/p+1/b23-18-.
What are the key properties of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide?
N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide has a molecular weight of 370.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 176517176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).