3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H18BrFN4O — CID 25196347

IUPAC3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3ccc(F)cc3)n1NCc1ccc(Br)cc1)CNCC2
InChIInChI=1S/C20H18BrFN4O/c21-15-5-1-13(2-6-15)11-24-26-19(14-3-7-16(22)8-4-14)25-18-12-23-10-9-17(18)20(26)27/h1-8,23-24H,9-12H2
InChIKeyGOKUTBSREPXAPW-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.20
Rot. Bonds4

About 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 25196347) has the molecular formula C20H18BrFN4O and a molecular weight of 429.29 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID25196347
Molecular FormulaC20H18BrFN4O
Molecular Weight429.29 g/mol
Exact Mass428.06
IUPAC Name3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3ccc(F)cc3)n1NCc1ccc(Br)cc1)CNCC2
InChIInChI=1S/C20H18BrFN4O/c21-15-5-1-13(2-6-15)11-24-26-19(14-3-7-16(22)8-4-14)25-18-12-23-10-9-17(18)20(26)27/h1-8,23-24H,9-12H2
InChIKeyGOKUTBSREPXAPW-UHFFFAOYSA-N
XLogP3.20
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 25196347) is 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(nc(-c3ccc(F)cc3)n1NCc1ccc(Br)cc1)CNCC2.
What is the InChIKey of 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GOKUTBSREPXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O/c21-15-5-1-13(2-6-15)11-24-26-19(14-3-7-16(22)8-4-14)25-18-12-23-10-9-17(18)20(26)27/h1-8,23-24H,9-12H2.
What are the key properties of 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 429.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 25196347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).