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

C15H12BrN5O2 — CID 5328370

IUPAC2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid
SMILESO=C(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H12BrN5O2/c16-9-2-1-3-10(4-9)21-15-11-5-13(18-7-14(22)23)17-6-12(11)19-8-20-15/h1-6,8H,7H2,(H,17,18)(H,22,23)(H,19,20,21)
InChIKeyIGLQVXWYTLQQLP-UHFFFAOYSA-N
MW374.20 g/mol
LogP3.03
Rot. Bonds5

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

2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid (PubChem CID 5328370) has the molecular formula C15H12BrN5O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid
PubChem CID5328370
Molecular FormulaC15H12BrN5O2
Molecular Weight374.20 g/mol
Exact Mass373.02
IUPAC Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid
SMILESO=C(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H12BrN5O2/c16-9-2-1-3-10(4-9)21-15-11-5-13(18-7-14(22)23)17-6-12(11)19-8-20-15/h1-6,8H,7H2,(H,17,18)(H,22,23)(H,19,20,21)
InChIKeyIGLQVXWYTLQQLP-UHFFFAOYSA-N
XLogP3.03
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 53.03
H-Bond Donors ≤ 53
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]amino]acetic acid?
The IUPAC name of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid (CID 5328370) is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid is O=C(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid?
The InChIKey is IGLQVXWYTLQQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2/c16-9-2-1-3-10(4-9)21-15-11-5-13(18-7-14(22)23)17-6-12(11)19-8-20-15/h1-6,8H,7H2,(H,17,18)(H,22,23)(H,19,20,21).
What are the key properties of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid?
2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]acetic acid has a molecular weight of 374.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 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]amino]acetic acid is sourced from PubChem (CID 5328370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).