5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine

C16H16N6 — CID 150510240

IUPAC5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc(Nc3ccccc3)c(N)c2)c(N)n1
InChIInChI=1S/C16H16N6/c17-13-8-10(12-9-20-16(19)22-15(12)18)6-7-14(13)21-11-4-2-1-3-5-11/h1-9,21H,17H2,(H4,18,19,20,22)
InChIKeyHZRAYWJONNZEBM-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.63
Rot. Bonds3

About 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine

5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine (PubChem CID 150510240) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine
PubChem CID150510240
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc(Nc3ccccc3)c(N)c2)c(N)n1
InChIInChI=1S/C16H16N6/c17-13-8-10(12-9-20-16(19)22-15(12)18)6-7-14(13)21-11-4-2-1-3-5-11/h1-9,21H,17H2,(H4,18,19,20,22)
InChIKeyHZRAYWJONNZEBM-UHFFFAOYSA-N
XLogP2.63
TPSA115.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine (CID 150510240) is 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine is Nc1ncc(-c2ccc(Nc3ccccc3)c(N)c2)c(N)n1.
What is the InChIKey of 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine?
The InChIKey is HZRAYWJONNZEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c17-13-8-10(12-9-20-16(19)22-15(12)18)6-7-14(13)21-11-4-2-1-3-5-11/h1-9,21H,17H2,(H4,18,19,20,22).
What are the key properties of 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine?
5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine has a molecular weight of 292.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-anilinophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 150510240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).