4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine

C13H11BrN6 — CID 5328336

IUPAC4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIInChI=1S/C13H11BrN6/c1-15-13-16-6-10-11(20-13)12(18-7-17-10)19-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,15,16,20)(H,17,18,19)
InChIKeySINHNCOFBIYLPM-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.97
Rot. Bonds3

About 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 5328336) has the molecular formula C13H11BrN6 and a molecular weight of 331.18 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID5328336
Molecular FormulaC13H11BrN6
Molecular Weight331.18 g/mol
Exact Mass330.02
IUPAC Name4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIInChI=1S/C13H11BrN6/c1-15-13-16-6-10-11(20-13)12(18-7-17-10)19-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,15,16,20)(H,17,18,19)
InChIKeySINHNCOFBIYLPM-UHFFFAOYSA-N
XLogP2.97
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 5328336) is 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine is CNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is SINHNCOFBIYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6/c1-15-13-16-6-10-11(20-13)12(18-7-17-10)19-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,15,16,20)(H,17,18,19).
What are the key properties of 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 331.18 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).