N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide

C18H15N5O2 — CID 86658970

IUPACN-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESNc1ncnc(Nc2ccc(NC(=O)c3ccccc3)cc2)c1C=O
InChIInChI=1S/C18H15N5O2/c19-16-15(10-24)17(21-11-20-16)22-13-6-8-14(9-7-13)23-18(25)12-4-2-1-3-5-12/h1-11H,(H,23,25)(H3,19,20,21,22)
InChIKeyABXBRHQLGPRAOI-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.87
Rot. Bonds5

About N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide

N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 86658970) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID86658970
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC NameN-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESNc1ncnc(Nc2ccc(NC(=O)c3ccccc3)cc2)c1C=O
InChIInChI=1S/C18H15N5O2/c19-16-15(10-24)17(21-11-20-16)22-13-6-8-14(9-7-13)23-18(25)12-4-2-1-3-5-12/h1-11H,(H,23,25)(H3,19,20,21,22)
InChIKeyABXBRHQLGPRAOI-UHFFFAOYSA-N
XLogP2.87
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde
CID 87198622
N-[4-[[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19150657
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040
4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde
CID 87198566
N-(4-aminophenyl)benzamide;ethane;ethene
CID 144544387
N-[4-(5a,9a-dihydro-[1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenyl]benzamide
CID 71127326
methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate
CID 143505896
N'-(5,6-diaminopyrimidin-4-yl)benzohydrazide
CID 10466983
(4-benzamidophenyl)carbamic acid
CID 18543096
4-N-[4-[(4-formylbenzoyl)amino]phenyl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 144544171
N-[4-[7-(4-chloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]benzamide
CID 141247329

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide (CID 86658970) is N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide is Nc1ncnc(Nc2ccc(NC(=O)c3ccccc3)cc2)c1C=O.
What is the InChIKey of N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is ABXBRHQLGPRAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-16-15(10-24)17(21-11-20-16)22-13-6-8-14(9-7-13)23-18(25)12-4-2-1-3-5-12/h1-11H,(H,23,25)(H3,19,20,21,22).
What are the key properties of N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide?
N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 333.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 86658970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).