4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine

C20H17BrN6 — CID 5328366

IUPAC4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCc4ccccn4)cc23)c1
InChIInChI=1S/C20H17BrN6/c21-14-4-3-6-16(10-14)27-20-17-11-19(24-12-18(17)25-13-26-20)23-9-7-15-5-1-2-8-22-15/h1-6,8,10-13H,7,9H2,(H,23,24)(H,25,26,27)
InChIKeyJGLPCRUFWFOQKT-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.58
Rot. Bonds6

About 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328366) has the molecular formula C20H17BrN6 and a molecular weight of 421.30 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328366
Molecular FormulaC20H17BrN6
Molecular Weight421.30 g/mol
Exact Mass420.07
IUPAC Name4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NCCc4ccccn4)cc23)c1
InChIInChI=1S/C20H17BrN6/c21-14-4-3-6-16(10-14)27-20-17-11-19(24-12-18(17)25-13-26-20)23-9-7-15-5-1-2-8-22-15/h1-6,8,10-13H,7,9H2,(H,23,24)(H,25,26,27)
InChIKeyJGLPCRUFWFOQKT-UHFFFAOYSA-N
XLogP4.58
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.58
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-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328366) is 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NCCc4ccccn4)cc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JGLPCRUFWFOQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6/c21-14-4-3-6-16(10-14)27-20-17-11-19(24-12-18(17)25-13-26-20)23-9-7-15-5-1-2-8-22-15/h1-6,8,10-13H,7,9H2,(H,23,24)(H,25,26,27).
What are the key properties of 4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 421.30 g/mol, XLogP of 4.58, 6 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-(2-pyridin-2-ylethyl)pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).