8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one

C23H18BrF3N4O2 — CID 139552519

IUPAC8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(N(C)CC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C23H18BrF3N4O2/c1-30(13-23(25,26)27)22-28-11-15-12-31(17-7-9-18(33-2)10-8-17)21(32)19(20(15)29-22)14-3-5-16(24)6-4-14/h3-12H,13H2,1-2H3
InChIKeyZFTMVDNZUGEXOQ-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.22
Rot. Bonds5

About 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one

8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552519) has the molecular formula C23H18BrF3N4O2 and a molecular weight of 519.32 g/mol. Its IUPAC name is 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID139552519
Molecular FormulaC23H18BrF3N4O2
Molecular Weight519.32 g/mol
Exact Mass518.06
IUPAC Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(N(C)CC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C23H18BrF3N4O2/c1-30(13-23(25,26)27)22-28-11-15-12-31(17-7-9-18(33-2)10-8-17)21(32)19(20(15)29-22)14-3-5-16(24)6-4-14/h3-12H,13H2,1-2H3
InChIKeyZFTMVDNZUGEXOQ-UHFFFAOYSA-N
XLogP5.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one (CID 139552519) is 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one is COc1ccc(-n2cc3cnc(N(C)CC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ZFTMVDNZUGEXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O2/c1-30(13-23(25,26)27)22-28-11-15-12-31(17-7-9-18(33-2)10-8-17)21(32)19(20(15)29-22)14-3-5-16(24)6-4-14/h3-12H,13H2,1-2H3.
What are the key properties of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one?
8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 519.32 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).