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

C22H24FN7O5 — CID 54679975

IUPACN-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCN(C)C(=O)c1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1
InChIInChI=1S/C22H24FN7O5/c1-22(2)21-26-15(16(31)19(33)29(21)7-8-35-22)18(32)24-10-12-5-6-13(23)9-14(12)30-11-25-17(27-30)20(34)28(3)4/h5-6,9,11,31H,7-8,10H2,1-4H3,(H,24,32)
InChIKeyLISWJAIKDPKEJR-UHFFFAOYSA-N
MW485.48 g/mol
LogP0.57
Rot. Bonds5

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

N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54679975) has the molecular formula C22H24FN7O5 and a molecular weight of 485.48 g/mol. Its IUPAC name is N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54679975
Molecular FormulaC22H24FN7O5
Molecular Weight485.48 g/mol
Exact Mass485.18
IUPAC NameN-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCN(C)C(=O)c1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1
InChIInChI=1S/C22H24FN7O5/c1-22(2)21-26-15(16(31)19(33)29(21)7-8-35-22)18(32)24-10-12-5-6-13(23)9-14(12)30-11-25-17(27-30)20(34)28(3)4/h5-6,9,11,31H,7-8,10H2,1-4H3,(H,24,32)
InChIKeyLISWJAIKDPKEJR-UHFFFAOYSA-N
XLogP0.57
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]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-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54679975) is N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]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-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]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-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CN(C)C(=O)c1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1.
What is the InChIKey of N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is LISWJAIKDPKEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O5/c1-22(2)21-26-15(16(31)19(33)29(21)7-8-35-22)18(32)24-10-12-5-6-13(23)9-14(12)30-11-25-17(27-30)20(34)28(3)4/h5-6,9,11,31H,7-8,10H2,1-4H3,(H,24,32).
What are the key properties of N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54679975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).