N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine

C35H42F6N6O2 — CID 158504862

IUPACN-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCOc1nc(Nc2ccc(C(C)CC)cc2)ncc1C(F)(F)F.CCOc1nc(Nc2ccc(C(C)CC)cc2)ncc1C(F)(F)F
InChIInChI=1S/C18H22F3N3O.C17H20F3N3O/c1-4-10-25-16-15(18(19,20)21)11-22-17(24-16)23-14-8-6-13(7-9-14)12(3)5-2;1-4-11(3)12-6-8-13(9-7-12)22-16-21-10-14(17(18,19)20)15(23-16)24-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23,24);6-11H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyHKIPBYOKDLGIJK-UHFFFAOYSA-N
MW692.75 g/mol
LogP10.69
Rot. Bonds13

About N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine

N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 158504862) has the molecular formula C35H42F6N6O2 and a molecular weight of 692.75 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID158504862
Molecular FormulaC35H42F6N6O2
Molecular Weight692.75 g/mol
Exact Mass692.33
IUPAC NameN-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCOc1nc(Nc2ccc(C(C)CC)cc2)ncc1C(F)(F)F.CCOc1nc(Nc2ccc(C(C)CC)cc2)ncc1C(F)(F)F
InChIInChI=1S/C18H22F3N3O.C17H20F3N3O/c1-4-10-25-16-15(18(19,20)21)11-22-17(24-16)23-14-8-6-13(7-9-14)12(3)5-2;1-4-11(3)12-6-8-13(9-7-12)22-16-21-10-14(17(18,19)20)15(23-16)24-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23,24);6-11H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyHKIPBYOKDLGIJK-UHFFFAOYSA-N
XLogP10.69
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(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

5-[[4-(3-aminopropoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150384872
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate
CID 123891383
3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol
CID 75114292
4-(4-methylphenoxy)-N-phenyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 172680342
5-[(2S)-butan-2-yl]-2-(trifluoromethyl)pyridine
CID 66695263
N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 76795197
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine
CID 89383731
3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 75114219
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 88853945
N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
CID 21080390

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine (CID 158504862) is N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine is CCCOc1nc(Nc2ccc(C(C)CC)cc2)ncc1C(F)(F)F.CCOc1nc(Nc2ccc(C(C)CC)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HKIPBYOKDLGIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O.C17H20F3N3O/c1-4-10-25-16-15(18(19,20)21)11-22-17(24-16)23-14-8-6-13(7-9-14)12(3)5-2;1-4-11(3)12-6-8-13(9-7-12)22-16-21-10-14(17(18,19)20)15(23-16)24-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23,24);6-11H,4-5H2,1-3H3,(H,21,22,23).
What are the key properties of N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine?
N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 692.75 g/mol, XLogP of 10.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 158504862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).