N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C27H30FN5O5 — CID 21069974

About N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 21069974) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• PubChem CID: 21069974
• Molecular Formula: C27H30FN5O5
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• SMILES: CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1C(=O)NCCN)c(OCc1ccccc1)c2=O
• InChI: InChI=1S/C27H30FN5O5/c1-27(2)26-32-21(22(25(36)33(26)12-13-38-27)37-16-17-6-4-3-5-7-17)24(35)31-15-18-8-9-19(28)14-20(18)23(34)30-11-10-29/h3-9,14H,10-13,15-16,29H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: YNESYTNPWSOBHY-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

The IUPAC name of N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 21069974) is N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

What is the SMILES notation for N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

The canonical SMILES for N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1C(=O)NCCN)c(OCc1ccccc1)c2=O.

What is the InChIKey of N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

The InChIKey is YNESYTNPWSOBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-27(2)26-32-21(22(25(36)33(26)12-13-38-27)37-16-17-6-4-3-5-7-17)24(35)31-15-18-8-9-19(28)14-20(18)23(34)30-11-10-29/h3-9,14H,10-13,15-16,29H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?

N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 21069974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).