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

C16H15ClF3N3O — CID 15956124

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)=CCOc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C16H15ClF3N3O/c1-10(2)6-8-24-13-9-11(3-4-12(13)17)22-15-21-7-5-14(23-15)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,21,22,23)
InChIKeyHKWGAORJFOAVDY-UHFFFAOYSA-N
MW357.76 g/mol
LogP5.24
Rot. Bonds5

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

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 15956124) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID15956124
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)=CCOc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C16H15ClF3N3O/c1-10(2)6-8-24-13-9-11(3-4-12(13)17)22-15-21-7-5-14(23-15)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,21,22,23)
InChIKeyHKWGAORJFOAVDY-UHFFFAOYSA-N
XLogP5.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.76
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-chlorophenoxyhexyl)-N'cyano-N''-4-pyridylguanidine
CID 9947634
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxy-pyrimidin-2-amine
CID 11537036
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methyl-pyrimidin-2-amine
CID 11601905
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
CID 15956123
N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956127
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrrolo[1,2-c]pyrimidin-1-amine
CID 16095204
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanyl-pyrimidin-2-amine
CID 15956125
[2-[4-Chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol
CID 15956128
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxy-pyrimidin-2-amine
CID 15956130
N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methyl-pyrimidine-2,4-diamine
CID 15956131
6-chloro-N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956132
5-bromo-N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956134

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 15956124) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is CC(C)=CCOc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HKWGAORJFOAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O/c1-10(2)6-8-24-13-9-11(3-4-12(13)17)22-15-21-7-5-14(23-15)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,21,22,23).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 357.76 g/mol, XLogP of 5.24, 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]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 15956124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).