7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C25H22Cl3F3N6O2 — CID 138531036

About 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138531036) has the molecular formula C25H22Cl3F3N6O2 and a molecular weight of 601.84 g/mol. Its IUPAC name is 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 138531036
• Molecular Formula: C25H22Cl3F3N6O2
• Molecular Weight: 601.84 g/mol
• Exact Mass: 600.08
• IUPAC Name: 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: O=C1c2cnc(Nc3ccc(N4CCN(CCC(F)(F)F)CC4)c(Cl)c3)nc2OCN1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H22Cl3F3N6O2/c26-17-2-1-3-18(27)21(17)37-14-39-22-16(23(37)38)13-32-24(34-22)33-15-4-5-20(19(28)12-15)36-10-8-35(9-11-36)7-6-25(29,30)31/h1-5,12-13H,6-11,14H2,(H,32,33,34)
• InChIKey: WGNBFRCQANJVEM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.84
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The IUPAC name of 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138531036) is 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

What is the SMILES notation for 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The canonical SMILES for 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C1c2cnc(Nc3ccc(N4CCN(CCC(F)(F)F)CC4)c(Cl)c3)nc2OCN1c1c(Cl)cccc1Cl.

What is the InChIKey of 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The InChIKey is WGNBFRCQANJVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3F3N6O2/c26-17-2-1-3-18(27)21(17)37-14-39-22-16(23(37)38)13-32-24(34-22)33-15-4-5-20(19(28)12-15)36-10-8-35(9-11-36)7-6-25(29,30)31/h1-5,12-13H,6-11,14H2,(H,32,33,34).

What are the key properties of 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 601.84 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138531036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).