5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine

C11H13N5 — CID 14999833

IUPAC5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ccc(Cc2cnc(N)nc2N)cc1
InChIInChI=1S/C11H13N5/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5,12H2,(H4,13,14,15,16)
InChIKeyIFYGTZGKSVPFBS-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.81
Rot. Bonds2

About 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine

5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 14999833) has the molecular formula C11H13N5 and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID14999833
Molecular FormulaC11H13N5
Molecular Weight215.26 g/mol
Exact Mass215.12
IUPAC Name5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ccc(Cc2cnc(N)nc2N)cc1
InChIInChI=1S/C11H13N5/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5,12H2,(H4,13,14,15,16)
InChIKeyIFYGTZGKSVPFBS-UHFFFAOYSA-N
XLogP0.81
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine (CID 14999833) is 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine is Nc1ccc(Cc2cnc(N)nc2N)cc1.
What is the InChIKey of 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IFYGTZGKSVPFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5,12H2,(H4,13,14,15,16).
What are the key properties of 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine?
5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 215.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14999833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).