N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine

C15H16ClN3O — CID 15956123

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
SMILESCC(C)=CCOc1cc(Nc2ncccn2)ccc1Cl
InChIInChI=1S/C15H16ClN3O/c1-11(2)6-9-20-14-10-12(4-5-13(14)16)19-15-17-7-3-8-18-15/h3-8,10H,9H2,1-2H3,(H,17,18,19)
InChIKeyIZRYQXPDZHLEKL-UHFFFAOYSA-N
MW289.77 g/mol
LogP4.22
Rot. Bonds5

About N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine (PubChem CID 15956123) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
PubChem CID15956123
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
SMILESCC(C)=CCOc1cc(Nc2ncccn2)ccc1Cl
InChIInChI=1S/C15H16ClN3O/c1-11(2)6-9-20-14-10-12(4-5-13(14)16)19-15-17-7-3-8-18-15/h3-8,10H,9H2,1-2H3,(H,17,18,19)
InChIKeyIZRYQXPDZHLEKL-UHFFFAOYSA-N
XLogP4.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 54.22
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-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine (CID 15956123) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine is CC(C)=CCOc1cc(Nc2ncccn2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
The InChIKey is IZRYQXPDZHLEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-11(2)6-9-20-14-10-12(4-5-13(14)16)19-15-17-7-3-8-18-15/h3-8,10H,9H2,1-2H3,(H,17,18,19).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine has a molecular weight of 289.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 15956123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).