N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine

C35H42F6N6O2 — CID 158306857

IUPACN-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCCOc1ncc(C(F)(F)F)c(N(C)c2cccc(C(C)(C)C)c2)n1.COc1ncc(C(F)(F)F)c(N(C)c2cccc(C(C)(C)C)c2)n1
InChIInChI=1S/C18H22F3N3O.C17H20F3N3O/c1-6-25-16-22-11-14(18(19,20)21)15(23-16)24(5)13-9-7-8-12(10-13)17(2,3)4;1-16(2,3)11-7-6-8-12(9-11)23(4)14-13(17(18,19)20)10-21-15(22-14)24-5/h7-11H,6H2,1-5H3;6-10H,1-5H3
InChIKeyGNELKTGDAKSNTQ-UHFFFAOYSA-N
MW692.75 g/mol
LogP9.53
Rot. Bonds7

About N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine

N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 158306857) has the molecular formula C35H42F6N6O2 and a molecular weight of 692.75 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID158306857
Molecular FormulaC35H42F6N6O2
Molecular Weight692.75 g/mol
Exact Mass692.33
IUPAC NameN-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCCOc1ncc(C(F)(F)F)c(N(C)c2cccc(C(C)(C)C)c2)n1.COc1ncc(C(F)(F)F)c(N(C)c2cccc(C(C)(C)C)c2)n1
InChIInChI=1S/C18H22F3N3O.C17H20F3N3O/c1-6-25-16-22-11-14(18(19,20)21)15(23-16)24(5)13-9-7-8-12(10-13)17(2,3)4;1-16(2,3)11-7-6-8-12(9-11)23(4)14-13(17(18,19)20)10-21-15(22-14)24-5/h7-11H,6H2,1-5H3;6-10H,1-5H3
InChIKeyGNELKTGDAKSNTQ-UHFFFAOYSA-N
XLogP9.53
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Fanotaprim
CID 134812633
5-chloro-2-N-[5-[4-(dimethylamino)phenyl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768826
4-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 71454942
N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24782894
N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24784166
4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 58972598
2-ethoxy-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972601
(4-tert-Butyl-phenyl)-[2-morpholin-4-yl-7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 58972642
2-butoxy-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972709
N-[5-(morpholin-4-yl)biphenyl-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 90041420
N-[5-(morpholin-4-ylmethyl)biphenyl-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 90041903
N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118307532

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine (CID 158306857) is N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine is CCOc1ncc(C(F)(F)F)c(N(C)c2cccc(C(C)(C)C)c2)n1.COc1ncc(C(F)(F)F)c(N(C)c2cccc(C(C)(C)C)c2)n1.
What is the InChIKey of N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GNELKTGDAKSNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O.C17H20F3N3O/c1-6-25-16-22-11-14(18(19,20)21)15(23-16)24(5)13-9-7-8-12(10-13)17(2,3)4;1-16(2,3)11-7-6-8-12(9-11)23(4)14-13(17(18,19)20)10-21-15(22-14)24-5/h7-11H,6H2,1-5H3;6-10H,1-5H3.
What are the key properties of N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?
N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 692.75 g/mol, XLogP of 9.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 158306857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).