2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C20H14F4N4O2 — CID 134291118

IUPAC2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cc2o1
InChIInChI=1S/C20H14F4N4O2/c1-9-3-16-17(30-10(2)25-16)6-15(9)26-20-27-19(29)14(23)8-28(20)7-11-4-12(21)18(24)13(22)5-11/h3-6,8H,7H2,1-2H3,(H,26,27,29)
InChIKeyKSQCAOVNBONGGF-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.35
Rot. Bonds4

About 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291118) has the molecular formula C20H14F4N4O2 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291118
Molecular FormulaC20H14F4N4O2
Molecular Weight418.35 g/mol
Exact Mass418.11
IUPAC Name2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cc2o1
InChIInChI=1S/C20H14F4N4O2/c1-9-3-16-17(30-10(2)25-16)6-15(9)26-20-27-19(29)14(23)8-28(20)7-11-4-12(21)18(24)13(22)5-11/h3-6,8H,7H2,1-2H3,(H,26,27,29)
InChIKeyKSQCAOVNBONGGF-UHFFFAOYSA-N
XLogP4.35
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291118) is 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1nc2cc(C)c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cc2o1.
What is the InChIKey of 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is KSQCAOVNBONGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O2/c1-9-3-16-17(30-10(2)25-16)6-15(9)26-20-27-19(29)14(23)8-28(20)7-11-4-12(21)18(24)13(22)5-11/h3-6,8H,7H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 418.35 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1,3-benzoxazol-6-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).