4-(3-but-3-enoxyphenyl)pyrimidin-2-amine

C14H15N3O — CID 142696181

IUPAC4-(3-but-3-enoxyphenyl)pyrimidin-2-amine
SMILESC=CCCOc1cccc(-c2ccnc(N)n2)c1
InChIInChI=1S/C14H15N3O/c1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13/h2,4-8,10H,1,3,9H2,(H2,15,16,17)
InChIKeyWSGUCGDVNSCGEG-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.68
Rot. Bonds5

About 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine

4-(3-but-3-enoxyphenyl)pyrimidin-2-amine (PubChem CID 142696181) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-but-3-enoxyphenyl)pyrimidin-2-amine
PubChem CID142696181
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name4-(3-but-3-enoxyphenyl)pyrimidin-2-amine
SMILESC=CCCOc1cccc(-c2ccnc(N)n2)c1
InChIInChI=1S/C14H15N3O/c1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13/h2,4-8,10H,1,3,9H2,(H2,15,16,17)
InChIKeyWSGUCGDVNSCGEG-UHFFFAOYSA-N
XLogP2.68
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine (CID 142696181) is 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine is C=CCCOc1cccc(-c2ccnc(N)n2)c1.
What is the InChIKey of 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine?
The InChIKey is WSGUCGDVNSCGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-2-3-9-18-12-6-4-5-11(10-12)13-7-8-16-14(15)17-13/h2,4-8,10H,1,3,9H2,(H2,15,16,17).
What are the key properties of 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine?
4-(3-but-3-enoxyphenyl)pyrimidin-2-amine has a molecular weight of 241.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 142696181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).