4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine

C16H17ClN8 — CID 44595856

IUPAC4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine
SMILESNc1nccc(NCCNc2cc(-c3cccc(Cl)c3)nc(N)n2)n1
InChIInChI=1S/C16H17ClN8/c17-11-3-1-2-10(8-11)12-9-14(25-16(19)23-12)21-7-6-20-13-4-5-22-15(18)24-13/h1-5,8-9H,6-7H2,(H3,18,20,22,24)(H3,19,21,23,25)
InChIKeyUIACBYZKCZCWAB-UHFFFAOYSA-N
MW356.82 g/mol
LogP2.28
Rot. Bonds6

About 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine

4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 44595856) has the molecular formula C16H17ClN8 and a molecular weight of 356.82 g/mol. Its IUPAC name is 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID44595856
Molecular FormulaC16H17ClN8
Molecular Weight356.82 g/mol
Exact Mass356.13
IUPAC Name4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine
SMILESNc1nccc(NCCNc2cc(-c3cccc(Cl)c3)nc(N)n2)n1
InChIInChI=1S/C16H17ClN8/c17-11-3-1-2-10(8-11)12-9-14(25-16(19)23-12)21-7-6-20-13-4-5-22-15(18)24-13/h1-5,8-9H,6-7H2,(H3,18,20,22,24)(H3,19,21,23,25)
InChIKeyUIACBYZKCZCWAB-UHFFFAOYSA-N
XLogP2.28
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.28
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-(3-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine (CID 44595856) is 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine is Nc1nccc(NCCNc2cc(-c3cccc(Cl)c3)nc(N)n2)n1.
What is the InChIKey of 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is UIACBYZKCZCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN8/c17-11-3-1-2-10(8-11)12-9-14(25-16(19)23-12)21-7-6-20-13-4-5-22-15(18)24-13/h1-5,8-9H,6-7H2,(H3,18,20,22,24)(H3,19,21,23,25).
What are the key properties of 4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine?
4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-6-(3-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 356.82 g/mol, XLogP of 2.28, 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-(3-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44595856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).