1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

C21H24F3N7O7 — CID 146213887

About 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213887) has the molecular formula C21H24F3N7O7 and a molecular weight of 543.46 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
• PubChem CID: 146213887
• Molecular Formula: C21H24F3N7O7
• Molecular Weight: 543.46 g/mol
• Exact Mass: 543.17
• IUPAC Name: 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
• SMILES: CCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1C(F)(F)F
• InChI: InChI=1S/C21H24F3N7O7/c1-3-38-19(36)12(4-5-14(33)37-2)29-18(35)15-11(21(22,23)24)6-9(8-27-15)28-13(32)7-10-16(25)30-20(26)31-17(10)34/h6,8,12H,3-5,7H2,1-2H3,(H,28,32)(H,29,35)(H5,25,26,30,31,34)/t12-/m0/s1
• InChIKey: HOWMSXNYLMSZBS-LBPRGKRZSA-N
• XLogP: 0.14
• TPSA: 221.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

The IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (CID 146213887) is 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

What is the SMILES notation for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

The canonical SMILES for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1C(F)(F)F.

What is the InChIKey of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

The InChIKey is HOWMSXNYLMSZBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24F3N7O7/c1-3-38-19(36)12(4-5-14(33)37-2)29-18(35)15-11(21(22,23)24)6-9(8-27-15)28-13(32)7-10-16(25)30-20(26)31-17(10)34/h6,8,12H,3-5,7H2,1-2H3,(H,28,32)(H,29,35)(H5,25,26,30,31,34)/t12-/m0/s1.

What are the key properties of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?

1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 543.46 g/mol, XLogP of 0.14, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).