4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one

C27H19F3N4O2 — CID 177328715

IUPAC4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
SMILESCc1nccc2cc(-c3nc(-n4ccc(C5CC5)nc4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C27H19F3N4O2/c1-15-21-9-6-19(14-18(21)10-12-31-15)25-33-24(34-13-11-22(16-2-3-16)32-26(34)35)23(36-25)17-4-7-20(8-5-17)27(28,29)30/h4-14,16H,2-3H2,1H3
InChIKeyQDODDQKREXWPKC-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.31
Rot. Bonds4

About 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one

4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one (PubChem CID 177328715) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
PubChem CID177328715
Molecular FormulaC27H19F3N4O2
Molecular Weight488.47 g/mol
Exact Mass488.15
IUPAC Name4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
SMILESCc1nccc2cc(-c3nc(-n4ccc(C5CC5)nc4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C27H19F3N4O2/c1-15-21-9-6-19(14-18(21)10-12-31-15)25-33-24(34-13-11-22(16-2-3-16)32-26(34)35)23(36-25)17-4-7-20(8-5-17)27(28,29)30/h4-14,16H,2-3H2,1H3
InChIKeyQDODDQKREXWPKC-UHFFFAOYSA-N
XLogP6.31
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
CID 177328682
4-cyclopropyl-1-[2-phenyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]pyrimidin-2-one
CID 177328810
1-[5-(4-chloro-3-fluorophenyl)-2-(4-cyclopropylpyrimidin-2-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one
CID 177328857
7-[2-[1-(2-hydroxyethyl)isoquinolin-6-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
CID 171098818
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
CID 171098868
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 171099108
[2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate
CID 177328702
4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 91014486
7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 171099116
2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 171098835
7-cyclopropyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-one
CID 171099038
2-(2-chloro-4-pyridinyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 86615443

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
The IUPAC name of 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one (CID 177328715) is 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one.
What is the SMILES notation for 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
The canonical SMILES for 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one is Cc1nccc2cc(-c3nc(-n4ccc(C5CC5)nc4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12.
What is the InChIKey of 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
The InChIKey is QDODDQKREXWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c1-15-21-9-6-19(14-18(21)10-12-31-15)25-33-24(34-13-11-22(16-2-3-16)32-26(34)35)23(36-25)17-4-7-20(8-5-17)27(28,29)30/h4-14,16H,2-3H2,1H3.
What are the key properties of 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one has a molecular weight of 488.47 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one is sourced from PubChem (CID 177328715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).