[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone

C16H13N5O — CID 163703633

IUPAC[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone
SMILESNc1nccc(-c2ccc(N)c(C(=O)c3cccnc3)c2)n1
InChIInChI=1S/C16H13N5O/c17-13-4-3-10(14-5-7-20-16(18)21-14)8-12(13)15(22)11-2-1-6-19-9-11/h1-9H,17H2,(H2,18,20,21)
InChIKeyYTTOCEVBMLVIII-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.93
Rot. Bonds3

About [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone

[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone (PubChem CID 163703633) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone
PubChem CID163703633
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone
SMILESNc1nccc(-c2ccc(N)c(C(=O)c3cccnc3)c2)n1
InChIInChI=1S/C16H13N5O/c17-13-4-3-10(14-5-7-20-16(18)21-14)8-12(13)15(22)11-2-1-6-19-9-11/h1-9H,17H2,(H2,18,20,21)
InChIKeyYTTOCEVBMLVIII-UHFFFAOYSA-N
XLogP1.93
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.93
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

(3-amino-4-pyridinyl)-pyridin-3-ylmethanone
CID 53414422
[2-amino-5-(trifluoromethoxy)phenyl]-pyridin-3-ylmethanone
CID 134621330
3-[[4-(4-amino-3-benzoylphenyl)pyrimidin-2-yl]amino]benzenesulfinate
CID 89175574
4-(5-bromo-3-pyridinyl)pyrimidin-2-amine
CID 53426314
4-(6-amino-3-pyridinyl)pyrimidin-2-amine
CID 130204719
N-[3-(2-aminopyrimidin-4-yl)phenyl]-3,5-dibromobenzamide;hydrochloride
CID 162658368
(2,5-dibromophenyl)-pyridin-3-ylmethanone
CID 112694374
(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-pyridin-3-ylmethanone
CID 141348766
(3-amino-5-bromophenyl)-pyridin-3-ylmethanone
CID 50994432
(2-methyl-4-pyridinyl)-pyridin-3-ylmethanone
CID 106754556
(3-bromophenyl)-pyridin-3-ylmethanone
CID 12930026
4-(9H-pyrido[2,3-b]indol-6-yl)pyrimidin-2-amine
CID 70911517

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone?
The IUPAC name of [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone (CID 163703633) is [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone?
The canonical SMILES for [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone is Nc1nccc(-c2ccc(N)c(C(=O)c3cccnc3)c2)n1.
What is the InChIKey of [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone?
The InChIKey is YTTOCEVBMLVIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c17-13-4-3-10(14-5-7-20-16(18)21-14)8-12(13)15(22)11-2-1-6-19-9-11/h1-9H,17H2,(H2,18,20,21).
What are the key properties of [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone?
[2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone has a molecular weight of 291.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2-aminopyrimidin-4-yl)phenyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 163703633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).