N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C21H26N4O6S — CID 54717531

IUPACN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccccc1N1CCCCS1(=O)=O)c(O)c2=O
InChIInChI=1S/C21H26N4O6S/c1-21(2)20-23-16(17(26)19(28)24(20)10-11-31-21)18(27)22-13-14-7-3-4-8-15(14)25-9-5-6-12-32(25,29)30/h3-4,7-8,26H,5-6,9-13H2,1-2H3,(H,22,27)
InChIKeyYJCVCXGISPCDEA-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.07
Rot. Bonds4

About N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717531) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717531
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC NameN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccccc1N1CCCCS1(=O)=O)c(O)c2=O
InChIInChI=1S/C21H26N4O6S/c1-21(2)20-23-16(17(26)19(28)24(20)10-11-31-21)18(27)22-13-14-7-3-4-8-15(14)25-9-5-6-12-32(25,29)30/h3-4,7-8,26H,5-6,9-13H2,1-2H3,(H,22,27)
InChIKeyYJCVCXGISPCDEA-UHFFFAOYSA-N
XLogP1.07
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide with MolForge

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Related Compounds

N-[(4-fluoro-2-morpholino-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679993
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54680000
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54720514
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748222
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluoro-phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54751385
3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679968
3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxooxazolidin-3-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679969
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-9,9-diethyl-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679971
N-[(2-acetamido-4-fluoro-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679976
N-[[2-(1,1-dioxothiazinan-2-yl)-3-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679980
N-[[4-fluoro-2-(2-oxo-1-piperidyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679987
N-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679988

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717531) is N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccccc1N1CCCCS1(=O)=O)c(O)c2=O.
What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is YJCVCXGISPCDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-21(2)20-23-16(17(26)19(28)24(20)10-11-31-21)18(27)22-13-14-7-3-4-8-15(14)25-9-5-6-12-32(25,29)30/h3-4,7-8,26H,5-6,9-13H2,1-2H3,(H,22,27).
What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).