5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

C21H23F3N6O2 — CID 123611330

IUPAC5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESC/C(=N\CC(F)(F)F)C1(Nc2nc(Nc3cccc(C)c3)c3c(n2)OCNC3=O)CCC1
InChIInChI=1S/C21H23F3N6O2/c1-12-5-3-6-14(9-12)27-16-15-17(31)26-11-32-18(15)29-19(28-16)30-20(7-4-8-20)13(2)25-10-21(22,23)24/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b25-13+
InChIKeyXXUYDRUASZBGME-DHRITJCHSA-N
MW448.45 g/mol
LogP3.97
Rot. Bonds6

About 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 123611330) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID123611330
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESC/C(=N\CC(F)(F)F)C1(Nc2nc(Nc3cccc(C)c3)c3c(n2)OCNC3=O)CCC1
InChIInChI=1S/C21H23F3N6O2/c1-12-5-3-6-14(9-12)27-16-15-17(31)26-11-32-18(15)29-19(28-16)30-20(7-4-8-20)13(2)25-10-21(22,23)24/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b25-13+
InChIKeyXXUYDRUASZBGME-DHRITJCHSA-N
XLogP3.97
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
CID 123907980
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238540
tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 67239433
tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
CID 58317636
methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 118104442
[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67240333
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 53251954
tert-butyl-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238082
tert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 86654736
4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
CID 30320311
[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238088

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (CID 123611330) is 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is C/C(=N\CC(F)(F)F)C1(Nc2nc(Nc3cccc(C)c3)c3c(n2)OCNC3=O)CCC1.
What is the InChIKey of 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is XXUYDRUASZBGME-DHRITJCHSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-12-5-3-6-14(9-12)27-16-15-17(31)26-11-32-18(15)29-19(28-16)30-20(7-4-8-20)13(2)25-10-21(22,23)24/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b25-13+.
What are the key properties of 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 448.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylanilino)-7-[[1-[C-methyl-N-(2,2,2-trifluoroethyl)carbonimidoyl]cyclobutyl]amino]-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 123611330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).