4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine

C18H27N5 — CID 141430964

IUPAC4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine
SMILESCCCCCCNC1CCN(c2nc(N)nc3ccccc23)C1
InChIInChI=1S/C18H27N5/c1-2-3-4-7-11-20-14-10-12-23(13-14)17-15-8-5-6-9-16(15)21-18(19)22-17/h5-6,8-9,14,20H,2-4,7,10-13H2,1H3,(H2,19,21,22)
InChIKeyYPSFMYJNUODYNG-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.96
Rot. Bonds7

About 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine

4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine (PubChem CID 141430964) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Name4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine
PubChem CID141430964
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine
SMILESCCCCCCNC1CCN(c2nc(N)nc3ccccc23)C1
InChIInChI=1S/C18H27N5/c1-2-3-4-7-11-20-14-10-12-23(13-14)17-15-8-5-6-9-16(15)21-18(19)22-17/h5-6,8-9,14,20H,2-4,7,10-13H2,1H3,(H2,19,21,22)
InChIKeyYPSFMYJNUODYNG-UHFFFAOYSA-N
XLogP2.96
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine?
The IUPAC name of 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine (CID 141430964) is 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine.
What is the SMILES notation for 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine?
The canonical SMILES for 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine is CCCCCCNC1CCN(c2nc(N)nc3ccccc23)C1.
What is the InChIKey of 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine?
The InChIKey is YPSFMYJNUODYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-2-3-4-7-11-20-14-10-12-23(13-14)17-15-8-5-6-9-16(15)21-18(19)22-17/h5-6,8-9,14,20H,2-4,7,10-13H2,1H3,(H2,19,21,22).
What are the key properties of 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine?
4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine has a molecular weight of 313.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 141430964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).