9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine

C20H21ClN6 — CID 59200661

IUPAC9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine
SMILESNCCCNc1cc2c(cn1)CCc1cnc(Nc3cccc(Cl)c3)nc1-2
InChIInChI=1S/C20H21ClN6/c21-15-3-1-4-16(9-15)26-20-25-12-14-6-5-13-11-24-18(23-8-2-7-22)10-17(13)19(14)27-20/h1,3-4,9-12H,2,5-8,22H2,(H,23,24)(H,25,26,27)
InChIKeyMQABUYNOMUOFLK-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.79
Rot. Bonds6

About 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine

9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine (PubChem CID 59200661) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine.

Molecular Properties

Compound Name9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine
PubChem CID59200661
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine
SMILESNCCCNc1cc2c(cn1)CCc1cnc(Nc3cccc(Cl)c3)nc1-2
InChIInChI=1S/C20H21ClN6/c21-15-3-1-4-16(9-15)26-20-25-12-14-6-5-13-11-24-18(23-8-2-7-22)10-17(13)19(14)27-20/h1,3-4,9-12H,2,5-8,22H2,(H,23,24)(H,25,26,27)
InChIKeyMQABUYNOMUOFLK-UHFFFAOYSA-N
XLogP3.79
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine?
The IUPAC name of 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine (CID 59200661) is 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine.
What is the SMILES notation for 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine?
The canonical SMILES for 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine is NCCCNc1cc2c(cn1)CCc1cnc(Nc3cccc(Cl)c3)nc1-2.
What is the InChIKey of 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine?
The InChIKey is MQABUYNOMUOFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c21-15-3-1-4-16(9-15)26-20-25-12-14-6-5-13-11-24-18(23-8-2-7-22)10-17(13)19(14)27-20/h1,3-4,9-12H,2,5-8,22H2,(H,23,24)(H,25,26,27).
What are the key properties of 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine?
9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine has a molecular weight of 380.88 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine is sourced from PubChem (CID 59200661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).