5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide

C17H20F3N5O3 — CID 142791709

IUPAC5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCNc1nc(NC2=CC=C(C(N)=O)CC2(OC)C2COC2)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N5O3/c1-22-14-11(17(18,19)20)6-23-15(25-14)24-12-4-3-9(13(21)26)5-16(12,27-2)10-7-28-8-10/h3-4,6,10H,5,7-8H2,1-2H3,(H2,21,26)(H2,22,23,24,25)
InChIKeyRKRQOMHEZJIBSG-UHFFFAOYSA-N
MW399.37 g/mol
LogP1.68
Rot. Bonds6

About 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide

5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142791709) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID142791709
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCNc1nc(NC2=CC=C(C(N)=O)CC2(OC)C2COC2)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N5O3/c1-22-14-11(17(18,19)20)6-23-15(25-14)24-12-4-3-9(13(21)26)5-16(12,27-2)10-7-28-8-10/h3-4,6,10H,5,7-8H2,1-2H3,(H2,21,26)(H2,22,23,24,25)
InChIKeyRKRQOMHEZJIBSG-UHFFFAOYSA-N
XLogP1.68
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
4-N-methyl-2-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281709
1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 162606335
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419535
2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69094020
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 174321800
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000
methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate
CID 145419864
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide (CID 142791709) is 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide is CNc1nc(NC2=CC=C(C(N)=O)CC2(OC)C2COC2)ncc1C(F)(F)F.
What is the InChIKey of 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is RKRQOMHEZJIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-22-14-11(17(18,19)20)6-23-15(25-14)24-12-4-3-9(13(21)26)5-16(12,27-2)10-7-28-8-10/h3-4,6,10H,5,7-8H2,1-2H3,(H2,21,26)(H2,22,23,24,25).
What are the key properties of 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(oxetan-3-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142791709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).