5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine

C17H16N4O — CID 11231647

IUPAC5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIInChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)
InChIKeyIQGDLBDLSLTHNQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.02
Rot. Bonds4

About 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 11231647) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID11231647
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIInChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21)
InChIKeyIQGDLBDLSLTHNQ-UHFFFAOYSA-N
XLogP3.02
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 11231647) is 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1.
What is the InChIKey of 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IQGDLBDLSLTHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)9-12-5-4-8-15(10-12)22-14-6-2-1-3-7-14/h1-8,10-11H,9H2,(H4,18,19,20,21).
What are the key properties of 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 292.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11231647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).