5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one

C19H20F3N5O3 — CID 71577905

IUPAC5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one
SMILESCCNc1nc(Nc2cc3c(cc2OC)C(=O)N(C2COC2)C3)ncc1C(F)(F)F
InChIInChI=1S/C19H20F3N5O3/c1-3-23-16-13(19(20,21)22)6-24-18(26-16)25-14-4-10-7-27(11-8-30-9-11)17(28)12(10)5-15(14)29-2/h4-6,11H,3,7-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyVSLBGWYOQDSAFU-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.03
Rot. Bonds6

About 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one

5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one (PubChem CID 71577905) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one
PubChem CID71577905
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one
SMILESCCNc1nc(Nc2cc3c(cc2OC)C(=O)N(C2COC2)C3)ncc1C(F)(F)F
InChIInChI=1S/C19H20F3N5O3/c1-3-23-16-13(19(20,21)22)6-24-18(26-16)25-14-4-10-7-27(11-8-30-9-11)17(28)12(10)5-15(14)29-2/h4-6,11H,3,7-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyVSLBGWYOQDSAFU-UHFFFAOYSA-N
XLogP3.03
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204130
2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
CID 121248665
7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol
CID 134301538
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
4-N-ethyl-2-N-[3-fluoro-2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 122583452
4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde
CID 89499748
2-N-(5-tert-butyl-1H-pyrazol-4-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336709
ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58293068
2-N-(2-cyclopropyl-5-methylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165042689

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one (CID 71577905) is 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one is CCNc1nc(Nc2cc3c(cc2OC)C(=O)N(C2COC2)C3)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one?
The InChIKey is VSLBGWYOQDSAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-3-23-16-13(19(20,21)22)6-24-18(26-16)25-14-4-10-7-27(11-8-30-9-11)17(28)12(10)5-15(14)29-2/h4-6,11H,3,7-9H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one?
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one has a molecular weight of 423.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71577905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).