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

C23H18BrF3N4O2 — CID 155674808

IUPAC8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(NCCC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C23H18BrF3N4O2/c1-33-18-8-6-17(7-9-18)31-13-15-12-29-22(28-11-10-23(25,26)27)30-20(15)19(21(31)32)14-2-4-16(24)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,28,30)
InChIKeyPVDJUQDMQKLLKG-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.58
Rot. Bonds6

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

8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155674808) 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-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID155674808
Molecular FormulaC23H18BrF3N4O2
Molecular Weight519.32 g/mol
Exact Mass518.06
IUPAC Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(NCCC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C23H18BrF3N4O2/c1-33-18-8-6-17(7-9-18)31-13-15-12-29-22(28-11-10-23(25,26)27)30-20(15)19(21(31)32)14-2-4-16(24)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,28,30)
InChIKeyPVDJUQDMQKLLKG-UHFFFAOYSA-N
XLogP5.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.58
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-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one (CID 155674808) is 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one is COc1ccc(-n2cc3cnc(NCCC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is PVDJUQDMQKLLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O2/c1-33-18-8-6-17(7-9-18)31-13-15-12-29-22(28-11-10-23(25,26)27)30-20(15)19(21(31)32)14-2-4-16(24)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,28,30).
What are the key properties of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one?
8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 519.32 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155674808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).