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

C18H20F3N5O3 — CID 71584743

IUPACN-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCC)n2)c2c1OCCO2
InChIInChI=1S/C18H20F3N5O3/c1-3-22-15-11(18(19,20)21)9-24-17(26-15)25-12-6-5-10(16(27)23-4-2)13-14(12)29-8-7-28-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyYHBFPNNXPRGQSW-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.19
Rot. Bonds6

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

N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 71584743) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID71584743
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC NameN-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCC)n2)c2c1OCCO2
InChIInChI=1S/C18H20F3N5O3/c1-3-22-15-11(18(19,20)21)9-24-17(26-15)25-12-6-5-10(16(27)23-4-2)13-14(12)29-8-7-28-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyYHBFPNNXPRGQSW-UHFFFAOYSA-N
XLogP3.19
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584745
[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-N-ethyl-2-N-[3-fluoro-2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 122583452
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929
2-N-(5-tert-butyl-1H-pyrazol-4-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336709
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
4-N-ethyl-2-N-(1-ethylsulfonyl-3-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093355
4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093070
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 71584743) is N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCC)n2)c2c1OCCO2.
What is the InChIKey of N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is YHBFPNNXPRGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-3-22-15-11(18(19,20)21)9-24-17(26-15)25-12-6-5-10(16(27)23-4-2)13-14(12)29-8-7-28-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 411.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 71584743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).