6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one

C21H20ClN3O3 — CID 139421480

IUPAC6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one
SMILESCOc1c2n(c(Nc3cccc(Cl)c3C)nc1=O)C(c1ccccc1)CCO2
InChIInChI=1S/C21H20ClN3O3/c1-13-15(22)9-6-10-16(13)23-21-24-19(26)18(27-2)20-25(21)17(11-12-28-20)14-7-4-3-5-8-14/h3-10,17H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyHNXMGJWWOSRSNY-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.33
Rot. Bonds4

About 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one

6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one (PubChem CID 139421480) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one.

Molecular Properties

Compound Name6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one
PubChem CID139421480
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one
SMILESCOc1c2n(c(Nc3cccc(Cl)c3C)nc1=O)C(c1ccccc1)CCO2
InChIInChI=1S/C21H20ClN3O3/c1-13-15(22)9-6-10-16(13)23-21-24-19(26)18(27-2)20-25(21)17(11-12-28-20)14-7-4-3-5-8-14/h3-10,17H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyHNXMGJWWOSRSNY-UHFFFAOYSA-N
XLogP4.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-chloro-2-methylanilino)-4-phenyl-3,4-dihydro-1H-pyrimido[6,1-c][1,4]oxazin-8-one
CID 139421296
5-(3-Chloro-2-methylanilino)-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-7-one
CID 139421463
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-[(4-Chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290319
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290362
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290440
2-(3-Chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290506
2-(5-Chloro-2-ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290553

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one?
The IUPAC name of 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one (CID 139421480) is 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one.
What is the SMILES notation for 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one?
The canonical SMILES for 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one is COc1c2n(c(Nc3cccc(Cl)c3C)nc1=O)C(c1ccccc1)CCO2.
What is the InChIKey of 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one?
The InChIKey is HNXMGJWWOSRSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13-15(22)9-6-10-16(13)23-21-24-19(26)18(27-2)20-25(21)17(11-12-28-20)14-7-4-3-5-8-14/h3-10,17H,11-12H2,1-2H3,(H,23,24,26).
What are the key properties of 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one?
6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one has a molecular weight of 397.86 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylanilino)-9-methoxy-4-phenyl-3,4-dihydro-2H-pyrimido[6,1-b][1,3]oxazin-8-one is sourced from PubChem (CID 139421480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).