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

C24H15BrF3N5O — CID 139551865

IUPAC8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(Br)cc2)c2nc(NCC(F)(F)F)ncc2cn1-c1ccc2ncccc2c1
InChIInChI=1S/C24H15BrF3N5O/c25-17-5-3-14(4-6-17)20-21-16(11-30-23(32-21)31-13-24(26,27)28)12-33(22(20)34)18-7-8-19-15(10-18)2-1-9-29-19/h1-12H,13H2,(H,31,32)
InChIKeyZXNQVDTUIUQLNP-UHFFFAOYSA-N
MW526.32 g/mol
LogP5.73
Rot. Bonds4

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

8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139551865) has the molecular formula C24H15BrF3N5O and a molecular weight of 526.32 g/mol. Its IUPAC name is 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139551865
Molecular FormulaC24H15BrF3N5O
Molecular Weight526.32 g/mol
Exact Mass525.04
IUPAC Name8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(Br)cc2)c2nc(NCC(F)(F)F)ncc2cn1-c1ccc2ncccc2c1
InChIInChI=1S/C24H15BrF3N5O/c25-17-5-3-14(4-6-17)20-21-16(11-30-23(32-21)31-13-24(26,27)28)12-33(22(20)34)18-7-8-19-15(10-18)2-1-9-29-19/h1-12H,13H2,(H,31,32)
InChIKeyZXNQVDTUIUQLNP-UHFFFAOYSA-N
XLogP5.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139551865) is 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is O=c1c(-c2ccc(Br)cc2)c2nc(NCC(F)(F)F)ncc2cn1-c1ccc2ncccc2c1.
What is the InChIKey of 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ZXNQVDTUIUQLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N5O/c25-17-5-3-14(4-6-17)20-21-16(11-30-23(32-21)31-13-24(26,27)28)12-33(22(20)34)18-7-8-19-15(10-18)2-1-9-29-19/h1-12H,13H2,(H,31,32).
What are the key properties of 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 526.32 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139551865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).