3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C18H10BrF3N4O2 — CID 127046776

IUPAC3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2ncn1Cc1cc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C18H10BrF3N4O2/c19-11-3-1-10(2-4-11)14-7-12(28-25-14)8-26-9-23-16-13(17(26)27)5-6-15(24-16)18(20,21)22/h1-7,9H,8H2
InChIKeyKSONHEYWMCRCGR-UHFFFAOYSA-N
MW451.20 g/mol
LogP4.28
Rot. Bonds3

About 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127046776) has the molecular formula C18H10BrF3N4O2 and a molecular weight of 451.20 g/mol. Its IUPAC name is 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID127046776
Molecular FormulaC18H10BrF3N4O2
Molecular Weight451.20 g/mol
Exact Mass449.99
IUPAC Name3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2ncn1Cc1cc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C18H10BrF3N4O2/c19-11-3-1-10(2-4-11)14-7-12(28-25-14)8-26-9-23-16-13(17(26)27)5-6-15(24-16)18(20,21)22/h1-7,9H,8H2
InChIKeyKSONHEYWMCRCGR-UHFFFAOYSA-N
XLogP4.28
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127046776) is 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1c2ccc(C(F)(F)F)nc2ncn1Cc1cc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KSONHEYWMCRCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3N4O2/c19-11-3-1-10(2-4-11)14-7-12(28-25-14)8-26-9-23-16-13(17(26)27)5-6-15(24-16)18(20,21)22/h1-7,9H,8H2.
What are the key properties of 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 451.20 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127046776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).