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

C23H21BrN4O2 — CID 139536297

IUPAC8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCCCNc1ncc2cn(-c3ccc(OC)cc3)c(=O)c(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C23H21BrN4O2/c1-3-12-25-23-26-13-16-14-28(18-8-10-19(30-2)11-9-18)22(29)20(21(16)27-23)15-4-6-17(24)7-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)
InChIKeyXCDDKEHJUHPPAE-UHFFFAOYSA-N
MW465.35 g/mol
LogP5.04
Rot. Bonds6

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

8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139536297) has the molecular formula C23H21BrN4O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139536297
Molecular FormulaC23H21BrN4O2
Molecular Weight465.35 g/mol
Exact Mass464.08
IUPAC Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCCCNc1ncc2cn(-c3ccc(OC)cc3)c(=O)c(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C23H21BrN4O2/c1-3-12-25-23-26-13-16-14-28(18-8-10-19(30-2)11-9-18)22(29)20(21(16)27-23)15-4-6-17(24)7-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)
InChIKeyXCDDKEHJUHPPAE-UHFFFAOYSA-N
XLogP5.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.04
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-(propylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139536297) is 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one is CCCNc1ncc2cn(-c3ccc(OC)cc3)c(=O)c(-c3ccc(Br)cc3)c2n1.
What is the InChIKey of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is XCDDKEHJUHPPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2/c1-3-12-25-23-26-13-16-14-28(18-8-10-19(30-2)11-9-18)22(29)20(21(16)27-23)15-4-6-17(24)7-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,25,27).
What are the key properties of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one?
8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(propylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 465.35 g/mol, XLogP of 5.04, 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-(propylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139536297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).