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

C14H16N4O — CID 14570145

IUPAC5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESC=CCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIInChI=1S/C14H16N4O/c1-2-7-19-12-5-3-10(4-6-12)8-11-9-17-14(16)18-13(11)15/h2-6,9H,1,7-8H2,(H4,15,16,17,18)
InChIKeyRGQNCLHDKJDUKL-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.80
Rot. Bonds5

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

5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 14570145) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID14570145
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESC=CCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIInChI=1S/C14H16N4O/c1-2-7-19-12-5-3-10(4-6-12)8-11-9-17-14(16)18-13(11)15/h2-6,9H,1,7-8H2,(H4,15,16,17,18)
InChIKeyRGQNCLHDKJDUKL-UHFFFAOYSA-N
XLogP1.80
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 14570145) is 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine is C=CCOc1ccc(Cc2cnc(N)nc2N)cc1.
What is the InChIKey of 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is RGQNCLHDKJDUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-7-19-12-5-3-10(4-6-12)8-11-9-17-14(16)18-13(11)15/h2-6,9H,1,7-8H2,(H4,15,16,17,18).
What are the key properties of 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 256.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14570145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).