4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine

C25H33N5O — CID 44531695

IUPAC4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine
SMILESCOc1cccc2c(NCc3ccccc3)nc(NCCCN3CCCCC3C)nc12
InChIInChI=1S/C25H33N5O/c1-19-10-6-7-16-30(19)17-9-15-26-25-28-23-21(13-8-14-22(23)31-2)24(29-25)27-18-20-11-4-3-5-12-20/h3-5,8,11-14,19H,6-7,9-10,15-18H2,1-2H3,(H2,26,27,28,29)
InChIKeyWIHUKPNPABUUFY-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.93
Rot. Bonds9

About 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine

4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine (PubChem CID 44531695) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine
PubChem CID44531695
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine
SMILESCOc1cccc2c(NCc3ccccc3)nc(NCCCN3CCCCC3C)nc12
InChIInChI=1S/C25H33N5O/c1-19-10-6-7-16-30(19)17-9-15-26-25-28-23-21(13-8-14-22(23)31-2)24(29-25)27-18-20-11-4-3-5-12-20/h3-5,8,11-14,19H,6-7,9-10,15-18H2,1-2H3,(H2,26,27,28,29)
InChIKeyWIHUKPNPABUUFY-UHFFFAOYSA-N
XLogP4.93
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
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 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine (CID 44531695) is 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine is COc1cccc2c(NCc3ccccc3)nc(NCCCN3CCCCC3C)nc12.
What is the InChIKey of 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine?
The InChIKey is WIHUKPNPABUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-19-10-6-7-16-30(19)17-9-15-26-25-28-23-21(13-8-14-22(23)31-2)24(29-25)27-18-20-11-4-3-5-12-20/h3-5,8,11-14,19H,6-7,9-10,15-18H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine?
4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine has a molecular weight of 419.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-8-methoxy-2-N-[3-(2-methylpiperidin-1-yl)propyl]quinazoline-2,4-diamine is sourced from PubChem (CID 44531695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).