N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C19H21N3O4S — CID 163547080

IUPACN-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cccc3c1SCC3)c(O)c2=O
InChIInChI=1S/C19H21N3O4S/c1-19(2)18-21-13(14(23)17(25)22(18)7-8-26-19)16(24)20-10-12-5-3-4-11-6-9-27-15(11)12/h3-5,23H,6-10H2,1-2H3,(H,20,24)
InChIKeyFFYAMNUQHDYBNT-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.79
Rot. Bonds3

About N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 163547080) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID163547080
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1cccc3c1SCC3)c(O)c2=O
InChIInChI=1S/C19H21N3O4S/c1-19(2)18-21-13(14(23)17(25)22(18)7-8-26-19)16(24)20-10-12-5-3-4-11-6-9-27-15(11)12/h3-5,23H,6-10H2,1-2H3,(H,20,24)
InChIKeyFFYAMNUQHDYBNT-UHFFFAOYSA-N
XLogP1.79
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-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-[(2,3-dichlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717543
N-[[3-fluoro-2-(methylamino)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 71028459
3-hydroxy-9,9-dimethyl-N-[(3-methylphenyl)methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717539
N-[(1,1-dioxo-1-benzothiophen-7-yl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717464
3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679969
3-hydroxy-9,9-dimethyl-N-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717556
N-[[2-(4-cyanophenyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717491
N-[(4-chloro-2-methylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717588
3-hydroxy-N-[[2-(3-methoxyphenyl)phenyl]methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717489
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54735109
N-[[2-(6-fluoro-5-methyl-3-pyridinyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717512
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717503

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 163547080) is N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-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-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1cccc3c1SCC3)c(O)c2=O.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is FFYAMNUQHDYBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-19(2)18-21-13(14(23)17(25)22(18)7-8-26-19)16(24)20-10-12-5-3-4-11-6-9-27-15(11)12/h3-5,23H,6-10H2,1-2H3,(H,20,24).
What are the key properties of N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 163547080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).