N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine

C15H17N3O — CID 15956120

IUPACN-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
SMILESCC(C)=CCOc1cccc(Nc2ncccn2)c1
InChIInChI=1S/C15H17N3O/c1-12(2)7-10-19-14-6-3-5-13(11-14)18-15-16-8-4-9-17-15/h3-9,11H,10H2,1-2H3,(H,16,17,18)
InChIKeyRCSJNTCUFSNHFH-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.57
Rot. Bonds5

About N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine

N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine (PubChem CID 15956120) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
PubChem CID15956120
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC NameN-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
SMILESCC(C)=CCOc1cccc(Nc2ncccn2)c1
InChIInChI=1S/C15H17N3O/c1-12(2)7-10-19-14-6-3-5-13(11-14)18-15-16-8-4-9-17-15/h3-9,11H,10H2,1-2H3,(H,16,17,18)
InChIKeyRCSJNTCUFSNHFH-UHFFFAOYSA-N
XLogP3.57
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine (CID 15956120) is N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine is CC(C)=CCOc1cccc(Nc2ncccn2)c1.
What is the InChIKey of N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
The InChIKey is RCSJNTCUFSNHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-12(2)7-10-19-14-6-3-5-13(11-14)18-15-16-8-4-9-17-15/h3-9,11H,10H2,1-2H3,(H,16,17,18).
What are the key properties of N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine has a molecular weight of 255.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 15956120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).