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

C21H21N3O5 — CID 54717518

IUPACN-[[2-(furan-3-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)NCc1ccccc1-c1ccoc1)c(O)c2=O
InChIInChI=1S/C21H21N3O5/c1-21(2)20-23-16(17(25)19(27)24(20)8-10-29-21)18(26)22-11-13-5-3-4-6-15(13)14-7-9-28-12-14/h3-7,9,12,25H,8,10-11H2,1-2H3,(H,22,26)
InChIKeyJEKUAXXIIBOPBG-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.40
Rot. Bonds4

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

N-[[2-(furan-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717518) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[[2-(furan-3-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-(furan-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54717518
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[[2-(furan-3-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)NCc1ccccc1-c1ccoc1)c(O)c2=O
InChIInChI=1S/C21H21N3O5/c1-21(2)20-23-16(17(25)19(27)24(20)8-10-29-21)18(26)22-11-13-5-3-4-6-15(13)14-7-9-28-12-14/h3-7,9,12,25H,8,10-11H2,1-2H3,(H,22,26)
InChIKeyJEKUAXXIIBOPBG-UHFFFAOYSA-N
XLogP2.40
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(2-furyl)-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54685900
2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxo-pyrimidine-4-carboxamide
CID 72546703
N-(3-[4-(Furan-2-carbonyl)-piperazin-1-yl]-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-acetamide
CID 4274269
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-(2,3-dihydrobenzofuran-5-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717566
US11053213, Example 26
CID 134218865
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(furan-2-YL)methyl]acetamide
CID 53031254
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-[(furan-2-YL)methyl]acetamide
CID 53143432
7-(Furan-2-carbonyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251465
1-({4-Ethyl-5-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-2-YL}methyl)-1-[(furan-2-YL)methyl]-3-(propan-2-YL)urea
CID 136305967
3-Ethyl-1-({4-ethyl-5-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-2-YL}methyl)-1-[(furan-2-YL)methyl]urea
CID 136305968
3-Ethyl-1-({4-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyrimidin-2-YL}methyl)-1-[(furan-2-YL)methyl]urea
CID 136319951

Frequently Asked Questions

What is the IUPAC name of N-[[2-(furan-3-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-(furan-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717518) is N-[[2-(furan-3-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-(furan-3-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-(furan-3-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)NCc1ccccc1-c1ccoc1)c(O)c2=O.
What is the InChIKey of N-[[2-(furan-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is JEKUAXXIIBOPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-21(2)20-23-16(17(25)19(27)24(20)8-10-29-21)18(26)22-11-13-5-3-4-6-15(13)14-7-9-28-12-14/h3-7,9,12,25H,8,10-11H2,1-2H3,(H,22,26).
What are the key properties of N-[[2-(furan-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[[2-(furan-3-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 395.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(furan-3-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 54717518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).