2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid

C16H14BrN5O2 — CID 5328371

IUPAC2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C16H14BrN5O2/c1-22(8-15(23)24)14-6-12-13(7-18-14)19-9-20-16(12)21-11-4-2-3-10(17)5-11/h2-7,9H,8H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyUFGHDYZMVXQBKH-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.05
Rot. Bonds5

About 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid

2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid (PubChem CID 5328371) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid
PubChem CID5328371
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C16H14BrN5O2/c1-22(8-15(23)24)14-6-12-13(7-18-14)19-9-20-16(12)21-11-4-2-3-10(17)5-11/h2-7,9H,8H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyUFGHDYZMVXQBKH-UHFFFAOYSA-N
XLogP3.05
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid (CID 5328371) is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid is CN(CC(=O)O)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid?
The InChIKey is UFGHDYZMVXQBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c1-22(8-15(23)24)14-6-12-13(7-18-14)19-9-20-16(12)21-11-4-2-3-10(17)5-11/h2-7,9H,8H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid?
2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid has a molecular weight of 388.23 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]acetic acid is sourced from PubChem (CID 5328371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).