N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine

C18H21N5 — CID 66556536

IUPACN'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine
SMILESCc1ccc(-c2cc3nccnc3c(NCCCCN)n2)cc1
InChIInChI=1S/C18H21N5/c1-13-4-6-14(7-5-13)15-12-16-17(21-11-10-20-16)18(23-15)22-9-3-2-8-19/h4-7,10-12H,2-3,8-9,19H2,1H3,(H,22,23)
InChIKeyFYJFZOONLWHKMF-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.15
Rot. Bonds6

About N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine

N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine (PubChem CID 66556536) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine
PubChem CID66556536
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC NameN'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine
SMILESCc1ccc(-c2cc3nccnc3c(NCCCCN)n2)cc1
InChIInChI=1S/C18H21N5/c1-13-4-6-14(7-5-13)15-12-16-17(21-11-10-20-16)18(23-15)22-9-3-2-8-19/h4-7,10-12H,2-3,8-9,19H2,1H3,(H,22,23)
InChIKeyFYJFZOONLWHKMF-UHFFFAOYSA-N
XLogP3.15
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine?
The IUPAC name of N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine (CID 66556536) is N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine?
The canonical SMILES for N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine is Cc1ccc(-c2cc3nccnc3c(NCCCCN)n2)cc1.
What is the InChIKey of N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine?
The InChIKey is FYJFZOONLWHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-13-4-6-14(7-5-13)15-12-16-17(21-11-10-20-16)18(23-15)22-9-3-2-8-19/h4-7,10-12H,2-3,8-9,19H2,1H3,(H,22,23).
What are the key properties of N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine?
N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine has a molecular weight of 307.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine is sourced from PubChem (CID 66556536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).