4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine

C16H18N8 — CID 44609412

IUPAC4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine
SMILESNc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1
InChIInChI=1S/C16H18N8/c17-15-21-7-6-13(23-15)19-8-9-20-14-10-12(22-16(18)24-14)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H3,17,19,21,23)(H3,18,20,22,24)
InChIKeyXATYOWIPMAHEPM-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.62
Rot. Bonds6

About 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine

4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 44609412) has the molecular formula C16H18N8 and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID44609412
Molecular FormulaC16H18N8
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine
SMILESNc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1
InChIInChI=1S/C16H18N8/c17-15-21-7-6-13(23-15)19-8-9-20-14-10-12(22-16(18)24-14)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H3,17,19,21,23)(H3,18,20,22,24)
InChIKeyXATYOWIPMAHEPM-UHFFFAOYSA-N
XLogP1.62
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine (CID 44609412) is 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine is Nc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1.
What is the InChIKey of 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is XATYOWIPMAHEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8/c17-15-21-7-6-13(23-15)19-8-9-20-14-10-12(22-16(18)24-14)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H3,17,19,21,23)(H3,18,20,22,24).
What are the key properties of 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 322.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 44609412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).