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

C12H9BrN6 — CID 5328335

IUPAC4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIInChI=1S/C12H9BrN6/c13-7-2-1-3-8(4-7)18-11-10-9(16-6-17-11)5-15-12(14)19-10/h1-6H,(H2,14,15,19)(H,16,17,18)
InChIKeySJVLDEFAHRZRJJ-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.51
Rot. Bonds2

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

4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 5328335) has the molecular formula C12H9BrN6 and a molecular weight of 317.15 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID5328335
Molecular FormulaC12H9BrN6
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIInChI=1S/C12H9BrN6/c13-7-2-1-3-8(4-7)18-11-10-9(16-6-17-11)5-15-12(14)19-10/h1-6H,(H2,14,15,19)(H,16,17,18)
InChIKeySJVLDEFAHRZRJJ-UHFFFAOYSA-N
XLogP2.51
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.51
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)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 5328335) is 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is Nc1ncc2ncnc(Nc3cccc(Br)c3)c2n1.
What is the InChIKey of 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is SJVLDEFAHRZRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6/c13-7-2-1-3-8(4-7)18-11-10-9(16-6-17-11)5-15-12(14)19-10/h1-6H,(H2,14,15,19)(H,16,17,18).
What are the key properties of 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 317.15 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).