8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one

C15H10BrF3N4O — CID 139552092

IUPAC8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one
SMILESO=c1[nH]cc2cnc(NCC(F)(F)F)nc2c1-c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF3N4O/c16-10-3-1-8(2-4-10)11-12-9(5-20-13(11)24)6-21-14(23-12)22-7-15(17,18)19/h1-6H,7H2,(H,20,24)(H,21,22,23)
InChIKeyQXFMDANNJSCXQF-UHFFFAOYSA-N
MW399.17 g/mol
LogP3.72
Rot. Bonds3

About 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one

8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552092) has the molecular formula C15H10BrF3N4O and a molecular weight of 399.17 g/mol. Its IUPAC name is 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one
PubChem CID139552092
Molecular FormulaC15H10BrF3N4O
Molecular Weight399.17 g/mol
Exact Mass398.00
IUPAC Name8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one
SMILESO=c1[nH]cc2cnc(NCC(F)(F)F)nc2c1-c1ccc(Br)cc1
InChIInChI=1S/C15H10BrF3N4O/c16-10-3-1-8(2-4-10)11-12-9(5-20-13(11)24)6-21-14(23-12)22-7-15(17,18)19/h1-6H,7H2,(H,20,24)(H,21,22,23)
InChIKeyQXFMDANNJSCXQF-UHFFFAOYSA-N
XLogP3.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one (CID 139552092) is 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one is O=c1[nH]cc2cnc(NCC(F)(F)F)nc2c1-c1ccc(Br)cc1.
What is the InChIKey of 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QXFMDANNJSCXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N4O/c16-10-3-1-8(2-4-10)11-12-9(5-20-13(11)24)6-21-14(23-12)22-7-15(17,18)19/h1-6H,7H2,(H,20,24)(H,21,22,23).
What are the key properties of 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one?
8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 399.17 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-2-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).