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

C27H18F4N4O2 — CID 177328682

IUPAC4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
SMILESCc1nccc2cc(-c3nc(-n4ccc([C@@H]5C[C@H]5F)nc4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C27H18F4N4O2/c1-14-19-7-4-17(12-16(19)8-10-32-14)25-34-24(35-11-9-22(33-26(35)36)20-13-21(20)28)23(37-25)15-2-5-18(6-3-15)27(29,30)31/h2-12,20-21H,13H2,1H3/t20-,21-/m1/s1
InChIKeyUHADMICQGHOAEZ-NHCUHLMSSA-N
MW506.46 g/mol
LogP6.26
Rot. Bonds4

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

4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one (PubChem CID 177328682) has the molecular formula C27H18F4N4O2 and a molecular weight of 506.46 g/mol. Its IUPAC name is 4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
PubChem CID177328682
Molecular FormulaC27H18F4N4O2
Molecular Weight506.46 g/mol
Exact Mass506.14
IUPAC Name4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
SMILESCc1nccc2cc(-c3nc(-n4ccc([C@@H]5C[C@H]5F)nc4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12
InChIInChI=1S/C27H18F4N4O2/c1-14-19-7-4-17(12-16(19)8-10-32-14)25-34-24(35-11-9-22(33-26(35)36)20-13-21(20)28)23(37-25)15-2-5-18(6-3-15)27(29,30)31/h2-12,20-21H,13H2,1H3/t20-,21-/m1/s1
InChIKeyUHADMICQGHOAEZ-NHCUHLMSSA-N
XLogP6.26
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
CID 177328715
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
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-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-[5-(4-methylphenyl)-2-[5-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-yl]-1,3-oxazol-4-yl]-1,7-naphthyridin-8-one
CID 174243843
[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-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one
CID 177328694
7-[2-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-1,7-naphthyridin-8-one
CID 171099094

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
The IUPAC name of 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) is 4-[(1S,2R)-2-fluorocyclopropyl]-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-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
The canonical SMILES for 4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one is Cc1nccc2cc(-c3nc(-n4ccc([C@@H]5C[C@H]5F)nc4=O)c(-c4ccc(C(F)(F)F)cc4)o3)ccc12.
What is the InChIKey of 4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
The InChIKey is UHADMICQGHOAEZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H18F4N4O2/c1-14-19-7-4-17(12-16(19)8-10-32-14)25-34-24(35-11-9-22(33-26(35)36)20-13-21(20)28)23(37-25)15-2-5-18(6-3-15)27(29,30)31/h2-12,20-21H,13H2,1H3/t20-,21-/m1/s1.
What are the key properties of 4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one?
4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one has a molecular weight of 506.46 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-fluorocyclopropyl]-1-[2-(1-methylisoquinolin-6-yl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidin-2-one is sourced from PubChem (CID 177328682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).