2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C21H15F3N4O2 — CID 142331955

IUPAC2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2ncco2)cc1Nc1nc(=O)ccn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H15F3N4O2/c1-12-2-3-14(20-25-5-7-30-20)10-17(12)26-21-27-18(29)4-6-28(21)11-13-8-15(22)19(24)16(23)9-13/h2-10H,11H2,1H3,(H,26,27,29)
InChIKeyHBDLYJXTSYXFOP-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 142331955) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID142331955
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2ncco2)cc1Nc1nc(=O)ccn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H15F3N4O2/c1-12-2-3-14(20-25-5-7-30-20)10-17(12)26-21-27-18(29)4-6-28(21)11-13-8-15(22)19(24)16(23)9-13/h2-10H,11H2,1H3,(H,26,27,29)
InChIKeyHBDLYJXTSYXFOP-UHFFFAOYSA-N
XLogP4.42
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.42
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-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 142331955) is 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1ccc(-c2ncco2)cc1Nc1nc(=O)ccn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is HBDLYJXTSYXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-12-2-3-14(20-25-5-7-30-20)10-17(12)26-21-27-18(29)4-6-28(21)11-13-8-15(22)19(24)16(23)9-13/h2-10H,11H2,1H3,(H,26,27,29).
What are the key properties of 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 412.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 142331955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).