N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C17H18F3N5O3 — CID 71584745

IUPACN-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c2c1OCCO2
InChIInChI=1S/C17H18F3N5O3/c1-3-22-15(26)9-4-5-11(13-12(9)27-6-7-28-13)24-16-23-8-10(17(18,19)20)14(21-2)25-16/h4-5,8H,3,6-7H2,1-2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyQHKMZMWQFYONCE-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.80
Rot. Bonds5

About N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 71584745) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID71584745
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC NameN-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c2c1OCCO2
InChIInChI=1S/C17H18F3N5O3/c1-3-22-15(26)9-4-5-11(13-12(9)27-6-7-28-13)24-16-23-8-10(17(18,19)20)14(21-2)25-16/h4-5,8H,3,6-7H2,1-2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyQHKMZMWQFYONCE-UHFFFAOYSA-N
XLogP2.80
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584743
[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone
CID 71584771
7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide
CID 166150090
7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide
CID 167237149
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
2-N-[3-amino-2-methyl-4-[(Z)-pent-1-enyl]phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321508
2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141339238
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 71584745) is N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c2c1OCCO2.
What is the InChIKey of N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is QHKMZMWQFYONCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3/c1-3-22-15(26)9-4-5-11(13-12(9)27-6-7-28-13)24-16-23-8-10(17(18,19)20)14(21-2)25-16/h4-5,8H,3,6-7H2,1-2H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 71584745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).