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

C13H10BrN5 — CID 5328258

IUPAC4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C13H10BrN5/c14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13/h1-7H,(H2,15,16)(H,17,18,19)
InChIKeyTWTYLCVLKNHZDT-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.11
Rot. Bonds2

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

4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328258) has the molecular formula C13H10BrN5 and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328258
Molecular FormulaC13H10BrN5
Molecular Weight316.16 g/mol
Exact Mass315.01
IUPAC Name4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C13H10BrN5/c14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13/h1-7H,(H2,15,16)(H,17,18,19)
InChIKeyTWTYLCVLKNHZDT-UHFFFAOYSA-N
XLogP3.11
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328258) is 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine is Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is TWTYLCVLKNHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5/c14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13/h1-7H,(H2,15,16)(H,17,18,19).
What are the key properties of 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 316.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).