2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

C14H11BrFN3O2 — CID 114743063

IUPAC2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(F)c(Br)c2)nc2c1CCNC2
InChIInChI=1S/C14H11BrFN3O2/c15-9-5-7(1-2-10(9)16)13-18-11-6-17-4-3-8(11)12(19-13)14(20)21/h1-2,5,17H,3-4,6H2,(H,20,21)
InChIKeyPLHLFVSOFQVYGS-UHFFFAOYSA-N
MW352.16 g/mol
LogP2.39
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 114743063) has the molecular formula C14H11BrFN3O2 and a molecular weight of 352.16 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID114743063
Molecular FormulaC14H11BrFN3O2
Molecular Weight352.16 g/mol
Exact Mass351.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(F)c(Br)c2)nc2c1CCNC2
InChIInChI=1S/C14H11BrFN3O2/c15-9-5-7(1-2-10(9)16)13-18-11-6-17-4-3-8(11)12(19-13)14(20)21/h1-2,5,17H,3-4,6H2,(H,20,21)
InChIKeyPLHLFVSOFQVYGS-UHFFFAOYSA-N
XLogP2.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 114743063) is 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2ccc(F)c(Br)c2)nc2c1CCNC2.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is PLHLFVSOFQVYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O2/c15-9-5-7(1-2-10(9)16)13-18-11-6-17-4-3-8(11)12(19-13)14(20)21/h1-2,5,17H,3-4,6H2,(H,20,21).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 352.16 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 114743063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).