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

C17H15BrN8 — CID 5328342

IUPAC4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)nc23)c1
InChIInChI=1S/C17H15BrN8/c18-11-2-1-3-12(6-11)25-16-15-14(23-10-24-16)8-21-17(26-15)20-5-4-13-7-19-9-22-13/h1-3,6-10H,4-5H2,(H,19,22)(H,20,21,26)(H,23,24,25)
InChIKeyOBPPQMUVDDMIQI-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.30
Rot. Bonds6

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

4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 5328342) has the molecular formula C17H15BrN8 and a molecular weight of 411.27 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID5328342
Molecular FormulaC17H15BrN8
Molecular Weight411.27 g/mol
Exact Mass410.06
IUPAC Name4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)nc23)c1
InChIInChI=1S/C17H15BrN8/c18-11-2-1-3-12(6-11)25-16-15-14(23-10-24-16)8-21-17(26-15)20-5-4-13-7-19-9-22-13/h1-3,6-10H,4-5H2,(H,19,22)(H,20,21,26)(H,23,24,25)
InChIKeyOBPPQMUVDDMIQI-UHFFFAOYSA-N
XLogP3.30
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 5328342) is 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NCCc4cnc[nH]4)nc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is OBPPQMUVDDMIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN8/c18-11-2-1-3-12(6-11)25-16-15-14(23-10-24-16)8-21-17(26-15)20-5-4-13-7-19-9-22-13/h1-3,6-10H,4-5H2,(H,19,22)(H,20,21,26)(H,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 411.27 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[2-(1H-imidazol-5-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).