2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C19H18F4N4O3 — CID 58448867

IUPAC2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1nc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)c(C(F)(F)F)o1
InChIInChI=1S/C19H18F4N4O3/c1-9-25-15(16(30-9)19(21,22)23)13(28)7-10-4-5-12(20)11(6-10)18(2)8-14(29)27(3)17(24)26-18/h4-6H,7-8H2,1-3H3,(H2,24,26)
InChIKeyXPXCSCJIJCWKTH-UHFFFAOYSA-N
MW426.37 g/mol
LogP2.96
Rot. Bonds4

About 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448867) has the molecular formula C19H18F4N4O3 and a molecular weight of 426.37 g/mol. Its IUPAC name is 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448867
Molecular FormulaC19H18F4N4O3
Molecular Weight426.37 g/mol
Exact Mass426.13
IUPAC Name2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1nc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)c(C(F)(F)F)o1
InChIInChI=1S/C19H18F4N4O3/c1-9-25-15(16(30-9)19(21,22)23)13(28)7-10-4-5-12(20)11(6-10)18(2)8-14(29)27(3)17(24)26-18/h4-6H,7-8H2,1-3H3,(H2,24,26)
InChIKeyXPXCSCJIJCWKTH-UHFFFAOYSA-N
XLogP2.96
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448867) is 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1nc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)c(C(F)(F)F)o1.
What is the InChIKey of 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is XPXCSCJIJCWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O3/c1-9-25-15(16(30-9)19(21,22)23)13(28)7-10-4-5-12(20)11(6-10)18(2)8-14(29)27(3)17(24)26-18/h4-6H,7-8H2,1-3H3,(H2,24,26).
What are the key properties of 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 426.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-fluoro-5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).