[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone

C20H22F3N5O3 — CID 71584771

IUPAC[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone
SMILESCCNc1nc(Nc2ccc(C(=O)N3CCCC3)c3c2OCCO3)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O3/c1-2-24-17-13(20(21,22)23)11-25-19(27-17)26-14-6-5-12(15-16(14)31-10-9-30-15)18(29)28-7-3-4-8-28/h5-6,11H,2-4,7-10H2,1H3,(H2,24,25,26,27)
InChIKeyJZLOJZNRIFHWKF-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.68
Rot. Bonds5

About [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone

[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone (PubChem CID 71584771) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone
PubChem CID71584771
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone
SMILESCCNc1nc(Nc2ccc(C(=O)N3CCCC3)c3c2OCCO3)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O3/c1-2-24-17-13(20(21,22)23)11-25-19(27-17)26-14-6-5-12(15-16(14)31-10-9-30-15)18(29)28-7-3-4-8-28/h5-6,11H,2-4,7-10H2,1H3,(H2,24,25,26,27)
InChIKeyJZLOJZNRIFHWKF-UHFFFAOYSA-N
XLogP3.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone with MolForge

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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
N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584745
[5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 154648936
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832
[7-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-benzodioxol-4-yl]-morpholin-4-ylmethanone
CID 167132088
[3-methoxy-4-[[4-(1H-pyrazol-5-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59606398
[5-[[4-ethoxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 154648627
[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 71581814
4-N-ethyl-2-N-[3-fluoro-2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 122583452
[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 70826382
[5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 155287620
7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide
CID 166150090

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone (CID 71584771) is [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone is CCNc1nc(Nc2ccc(C(=O)N3CCCC3)c3c2OCCO3)ncc1C(F)(F)F.
What is the InChIKey of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JZLOJZNRIFHWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-2-24-17-13(20(21,22)23)11-25-19(27-17)26-14-6-5-12(15-16(14)31-10-9-30-15)18(29)28-7-3-4-8-28/h5-6,11H,2-4,7-10H2,1H3,(H2,24,25,26,27).
What are the key properties of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone?
[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 437.42 g/mol, XLogP of 3.68, 5 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]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71584771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).