5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine

C16H21ClN4 — CID 44577142

IUPAC5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine
SMILESNCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C16H21ClN4/c17-12-6-7-13-14(11-12)20-15-5-4-10-21(15)16(13)19-9-3-1-2-8-18/h6-7,11H,1-5,8-10,18H2/b19-16-
InChIKeyYFZCRTGOTFAQNL-MNDPQUGUSA-N
MW304.82 g/mol
LogP2.67
Rot. Bonds5

About 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine

5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine (PubChem CID 44577142) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine.

Molecular Properties

Compound Name5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine
PubChem CID44577142
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine
SMILESNCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIInChI=1S/C16H21ClN4/c17-12-6-7-13-14(11-12)20-15-5-4-10-21(15)16(13)19-9-3-1-2-8-18/h6-7,11H,1-5,8-10,18H2/b19-16-
InChIKeyYFZCRTGOTFAQNL-MNDPQUGUSA-N
XLogP2.67
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine?
The IUPAC name of 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine (CID 44577142) is 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine.
What is the SMILES notation for 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine?
The canonical SMILES for 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine is NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2.
What is the InChIKey of 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine?
The InChIKey is YFZCRTGOTFAQNL-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H21ClN4/c17-12-6-7-13-14(11-12)20-15-5-4-10-21(15)16(13)19-9-3-1-2-8-18/h6-7,11H,1-5,8-10,18H2/b19-16-.
What are the key properties of 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine?
5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine has a molecular weight of 304.82 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine is sourced from PubChem (CID 44577142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).