[2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone

C22H17N5O — CID 174478750

IUPAC[2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone
SMILESNc1ncc(-c2cccc(C(=O)c3ccccc3)c2N)c(-c2ccncc2)n1
InChIInChI=1S/C22H17N5O/c23-19-16(7-4-8-17(19)21(28)15-5-2-1-3-6-15)18-13-26-22(24)27-20(18)14-9-11-25-12-10-14/h1-13H,23H2,(H2,24,26,27)
InChIKeyCBHQYPIHWOCMFL-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.60
Rot. Bonds4

About [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone

[2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone (PubChem CID 174478750) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone
PubChem CID174478750
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name[2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone
SMILESNc1ncc(-c2cccc(C(=O)c3ccccc3)c2N)c(-c2ccncc2)n1
InChIInChI=1S/C22H17N5O/c23-19-16(7-4-8-17(19)21(28)15-5-2-1-3-6-15)18-13-26-22(24)27-20(18)14-9-11-25-12-10-14/h1-13H,23H2,(H2,24,26,27)
InChIKeyCBHQYPIHWOCMFL-UHFFFAOYSA-N
XLogP3.60
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzoyl-6-pyridin-4-ylphenyl)ethanone
CID 159062825
2-(2-amino-4-phenylpyrimidin-5-yl)acetic acid
CID 123695690
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 15398885
1-(2-amino-4-phenylpyrimidin-5-yl)-2,2,2-trifluoroethanone
CID 15851436
(2-amino-4-phenylpyrimidin-5-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70758350
2-(5-amino-3-pyridin-4-yl-1,2-oxazol-4-yl)benzamide
CID 174460775
2-[2-amino-5-(4-hydroxyphenyl)pyrimidin-4-yl]phenol
CID 135960806
[2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone
CID 67549565
4-phenylpyrimidine-2,5-diamine
CID 89253384
(2-aminophenyl)-phenylmethanone
CID 158207972
2-prop-1-en-2-yl-6-pyridin-4-ylaniline
CID 165370237
phenyl-(2,4,5-triphenyl-3-pyridinyl)methanone
CID 122372233

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone?
The IUPAC name of [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone (CID 174478750) is [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone?
The canonical SMILES for [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone is Nc1ncc(-c2cccc(C(=O)c3ccccc3)c2N)c(-c2ccncc2)n1.
What is the InChIKey of [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone?
The InChIKey is CBHQYPIHWOCMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c23-19-16(7-4-8-17(19)21(28)15-5-2-1-3-6-15)18-13-26-22(24)27-20(18)14-9-11-25-12-10-14/h1-13H,23H2,(H2,24,26,27).
What are the key properties of [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone?
[2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone has a molecular weight of 367.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 174478750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).