N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C30H34ClF3N10O5 — CID 176929700

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 176929700) has the molecular formula C30H34ClF3N10O5 and a molecular weight of 707.11 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 176929700
• Molecular Formula: C30H34ClF3N10O5
• Molecular Weight: 707.11 g/mol
• Exact Mass: 706.24
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)C3=C(O)CN4CCOCC4=N3)CC2)c(=O)n2nc(N(C)C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C30H34ClF3N10O5/c1-4-20-25(40-7-9-41(10-8-40)26(47)24-21(45)14-42-11-12-49-16-22(42)36-24)27(48)44-29(37-28(38-44)39(2)3)43(20)15-23(46)35-19-6-5-17(13-18(19)31)30(32,33)34/h5-6,13,45H,4,7-12,14-16H2,1-3H3,(H,35,46)
• InChIKey: RUYWZUUHNNNNCF-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 153.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.11
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 176929700) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)C3=C(O)CN4CCOCC4=N3)CC2)c(=O)n2nc(N(C)C)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is RUYWZUUHNNNNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N10O5/c1-4-20-25(40-7-9-41(10-8-40)26(47)24-21(45)14-42-11-12-49-16-22(42)36-24)27(48)44-29(37-28(38-44)39(2)3)43(20)15-23(46)35-19-6-5-17(13-18(19)31)30(32,33)34/h5-6,13,45H,4,7-12,14-16H2,1-3H3,(H,35,46).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 707.11 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-5-ethyl-6-[4-(3-hydroxy-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 176929700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).