3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one

C26H20F3N3O2 — CID 147259683

IUPAC3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one
SMILESO=C(Cc1ccc(C2CNc3c4ccccc4nc(=O)n3C2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N3O2/c27-26(28,29)20-5-3-4-18(13-20)23(33)12-16-8-10-17(11-9-16)19-14-30-24-21-6-1-2-7-22(21)31-25(34)32(24)15-19/h1-11,13,19,30H,12,14-15H2
InChIKeyMSCGYHHMXMPBLE-UHFFFAOYSA-N
MW463.46 g/mol
LogP5.05
Rot. Bonds4

About 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one

3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one (PubChem CID 147259683) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one.

Molecular Properties

Compound Name3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one
PubChem CID147259683
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one
SMILESO=C(Cc1ccc(C2CNc3c4ccccc4nc(=O)n3C2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F3N3O2/c27-26(28,29)20-5-3-4-18(13-20)23(33)12-16-8-10-17(11-9-16)19-14-30-24-21-6-1-2-7-22(21)31-25(34)32(24)15-19/h1-11,13,19,30H,12,14-15H2
InChIKeyMSCGYHHMXMPBLE-UHFFFAOYSA-N
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one?
The IUPAC name of 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one (CID 147259683) is 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one.
What is the SMILES notation for 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one?
The canonical SMILES for 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one is O=C(Cc1ccc(C2CNc3c4ccccc4nc(=O)n3C2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one?
The InChIKey is MSCGYHHMXMPBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c27-26(28,29)20-5-3-4-18(13-20)23(33)12-16-8-10-17(11-9-16)19-14-30-24-21-6-1-2-7-22(21)31-25(34)32(24)15-19/h1-11,13,19,30H,12,14-15H2.
What are the key properties of 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one?
3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one has a molecular weight of 463.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,3,4-tetrahydropyrimido[1,2-c]quinazolin-6-one is sourced from PubChem (CID 147259683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).