4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine

C18H16BrN7 — CID 5328367

IUPAC4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)cc23)c1
InChIInChI=1S/C18H16BrN7/c19-12-2-1-3-13(6-12)26-18-15-7-17(22-9-16(15)24-11-25-18)21-5-4-14-8-20-10-23-14/h1-3,6-11H,4-5H2,(H,20,23)(H,21,22)(H,24,25,26)
InChIKeyJKSUBOCXWXIPAH-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.91
Rot. Bonds6

About 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328367) has the molecular formula C18H16BrN7 and a molecular weight of 410.28 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328367
Molecular FormulaC18H16BrN7
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)cc23)c1
InChIInChI=1S/C18H16BrN7/c19-12-2-1-3-13(6-12)26-18-15-7-17(22-9-16(15)24-11-25-18)21-5-4-14-8-20-10-23-14/h1-3,6-11H,4-5H2,(H,20,23)(H,21,22)(H,24,25,26)
InChIKeyJKSUBOCXWXIPAH-UHFFFAOYSA-N
XLogP3.91
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328367) is 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)cc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JKSUBOCXWXIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7/c19-12-2-1-3-13(6-12)26-18-15-7-17(22-9-16(15)24-11-25-18)21-5-4-14-8-20-10-23-14/h1-3,6-11H,4-5H2,(H,20,23)(H,21,22)(H,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 410.28 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).