N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C23H28F3N3O — CID 168904671

IUPACN-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCC#CCN(C)c1nc(C(CC)CCC)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C23H28F3N3O/c1-6-9-15-29(5)22-16(4)20(27-21(28-22)17(8-3)10-7-2)18-11-13-19(14-12-18)30-23(24,25)26/h11-14,17H,7-8,10,15H2,1-5H3
InChIKeyOYBNWAINKPUEPB-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.10
Rot. Bonds8

About N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 168904671) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID168904671
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC NameN-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCC#CCN(C)c1nc(C(CC)CCC)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C23H28F3N3O/c1-6-9-15-29(5)22-16(4)20(27-21(28-22)17(8-3)10-7-2)18-11-13-19(14-12-18)30-23(24,25)26/h11-14,17H,7-8,10,15H2,1-5H3
InChIKeyOYBNWAINKPUEPB-UHFFFAOYSA-N
XLogP6.10
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-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

4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
CID 168905432
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904645
2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane
CID 168904556
5-ethyl-4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 135996619
N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 168905645
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904610
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-butan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-amine
CID 83207724
2,3,5-trifluoro-6-[4-(trifluoromethoxy)phenyl]pyridine
CID 118809583
1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 91254497

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 168904671) is N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CC#CCN(C)c1nc(C(CC)CCC)nc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is OYBNWAINKPUEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-6-9-15-29(5)22-16(4)20(27-21(28-22)17(8-3)10-7-2)18-11-13-19(14-12-18)30-23(24,25)26/h11-14,17H,7-8,10,15H2,1-5H3.
What are the key properties of N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 419.49 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 168904671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).