4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine

C27H38N6O2 — CID 46174171

IUPAC4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31)
InChIKeyYYFDMPHIONBOKZ-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.09
Rot. Bonds11

About 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine

4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 46174171) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID46174171
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31)
InChIKeyYYFDMPHIONBOKZ-UHFFFAOYSA-N
XLogP4.09
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine (CID 46174171) is 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is YYFDMPHIONBOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine?
4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 478.64 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 46174171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).