[[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium

C20H17N7O+2 — CID 176517175

IUPAC[[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium
SMILESCC1=C(C)C(C(=O)Nc2ccc(N)c(C(=[NH2+])c3ccncn3)c2)=[N+]=C=C1C#N
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+2
InChIKeyUYRYDVPWNUZHHI-UHFFFAOYSA-P
MW371.40 g/mol
LogP-0.43
Rot. Bonds4

About [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium

[[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium (PubChem CID 176517175) has the molecular formula C20H17N7O+2 and a molecular weight of 371.40 g/mol. Its IUPAC name is [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium
PubChem CID176517175
Molecular FormulaC20H17N7O+2
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name[[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium
SMILESCC1=C(C)C(C(=O)Nc2ccc(N)c(C(=[NH2+])c3ccncn3)c2)=[N+]=C=C1C#N
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+2
InChIKeyUYRYDVPWNUZHHI-UHFFFAOYSA-P
XLogP-0.43
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium with MolForge

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Related Compounds

N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide
CID 176517176
N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 140508314
N-(4-amino-3-ethanimidoylphenyl)-5-cyano-3-prop-1-en-2-ylpyridine-2-carboxamide
CID 155482411
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246
N-[4-amino-3-(6-methylpyridine-2-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155481963
[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium
CID 155575003
N-[3-chloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]pyrimidine-4-carboxamide
CID 137053556
N-[4-amino-3-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482241
N-(2-chloro-4-pyridinyl)pyrimidine-4-carboxamide
CID 140508287
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-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium?
The IUPAC name of [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium (CID 176517175) is [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium.
What is the SMILES notation for [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium?
The canonical SMILES for [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium is CC1=C(C)C(C(=O)Nc2ccc(N)c(C(=[NH2+])c3ccncn3)c2)=[N+]=C=C1C#N.
What is the InChIKey of [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium?
The InChIKey is UYRYDVPWNUZHHI-UHFFFAOYSA-P. 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+2.
What are the key properties of [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium?
[[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium has a molecular weight of 371.40 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-[(5-cyano-3,4-dimethylpyridin-1-ium-2-carbonyl)amino]phenyl]-pyrimidin-4-ylmethylidene]azanium is sourced from PubChem (CID 176517175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).