7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

C19H23N5O2 — CID 123907980

IUPAC7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESC=C(C)C(C)(C)Nc1nc(Nc2cccc(C)c2)c2c(n1)OCNC2=O
InChIInChI=1S/C19H23N5O2/c1-11(2)19(4,5)24-18-22-15(21-13-8-6-7-12(3)9-13)14-16(25)20-10-26-17(14)23-18/h6-9H,1,10H2,2-5H3,(H,20,25)(H2,21,22,23,24)
InChIKeyPSJRACFAQJOULV-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.37
Rot. Bonds5

About 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 123907980) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID123907980
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESC=C(C)C(C)(C)Nc1nc(Nc2cccc(C)c2)c2c(n1)OCNC2=O
InChIInChI=1S/C19H23N5O2/c1-11(2)19(4,5)24-18-22-15(21-13-8-6-7-12(3)9-13)14-16(25)20-10-26-17(14)23-18/h6-9H,1,10H2,2-5H3,(H,20,25)(H2,21,22,23,24)
InChIKeyPSJRACFAQJOULV-UHFFFAOYSA-N
XLogP3.37
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
[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 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
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
[(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
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
2-[[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 14064847
4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
CID 30320311
2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 53251954
7-methyl-4-(3-methylanilino)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903010

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (CID 123907980) is 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is C=C(C)C(C)(C)Nc1nc(Nc2cccc(C)c2)c2c(n1)OCNC2=O.
What is the InChIKey of 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is PSJRACFAQJOULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-11(2)19(4,5)24-18-22-15(21-13-8-6-7-12(3)9-13)14-16(25)20-10-26-17(14)23-18/h6-9H,1,10H2,2-5H3,(H,20,25)(H2,21,22,23,24).
What are the key properties of 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 353.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethylbut-3-en-2-ylamino)-5-(3-methylanilino)-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 123907980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).