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

C33H42N6O2 — CID 163409110

IUPAC4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine
SMILESCOc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIInChI=1S/C33H42N6O2/c1-38(2)18-10-17-34-33-36-29-22-31(41-24-26-13-8-5-9-14-26)30(40-3)21-28(29)32(37-33)35-27-15-19-39(20-16-27)23-25-11-6-4-7-12-25/h4-9,11-14,21-22,27H,10,15-20,23-24H2,1-3H3,(H2,34,35,36,37)
InChIKeyCLMKFAVBRRFUGX-UHFFFAOYSA-N
MW554.74 g/mol
LogP5.66
Rot. Bonds13

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

4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine (PubChem CID 163409110) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine
PubChem CID163409110
Molecular FormulaC33H42N6O2
Molecular Weight554.74 g/mol
Exact Mass554.34
IUPAC Name4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine
SMILESCOc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIInChI=1S/C33H42N6O2/c1-38(2)18-10-17-34-33-36-29-22-31(41-24-26-13-8-5-9-14-26)30(40-3)21-28(29)32(37-33)35-27-15-19-39(20-16-27)23-25-11-6-4-7-12-25/h4-9,11-14,21-22,27H,10,15-20,23-24H2,1-3H3,(H2,34,35,36,37)
InChIKeyCLMKFAVBRRFUGX-UHFFFAOYSA-N
XLogP5.66
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.66
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-methoxy-7-phenylmethoxyquinazoline-2,4-diamine?
The IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine (CID 163409110) is 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine?
The canonical SMILES for 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine is COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1.
What is the InChIKey of 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine?
The InChIKey is CLMKFAVBRRFUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-38(2)18-10-17-34-33-36-29-22-31(41-24-26-13-8-5-9-14-26)30(40-3)21-28(29)32(37-33)35-27-15-19-39(20-16-27)23-25-11-6-4-7-12-25/h4-9,11-14,21-22,27H,10,15-20,23-24H2,1-3H3,(H2,34,35,36,37).
What are the key properties of 4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine?
4-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)propyl]-6-methoxy-7-phenylmethoxyquinazoline-2,4-diamine has a molecular weight of 554.74 g/mol, XLogP of 5.66, 13 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-methoxy-7-phenylmethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 163409110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).