1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine

C25H33N5O — CID 45196940

IUPAC1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine
SMILESCCOc1ccc2nc(N3CCCC(NCCCc4cccnc4)CC3)nc(C)c2c1
InChIInChI=1S/C25H33N5O/c1-3-31-22-10-11-24-23(17-22)19(2)28-25(29-24)30-15-6-9-21(12-16-30)27-14-5-8-20-7-4-13-26-18-20/h4,7,10-11,13,17-18,21,27H,3,5-6,8-9,12,14-16H2,1-2H3
InChIKeyUOCNBYLNGJQCFE-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.31
Rot. Bonds8

About 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine

1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine (PubChem CID 45196940) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine.

Molecular Properties

Compound Name1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine
PubChem CID45196940
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine
SMILESCCOc1ccc2nc(N3CCCC(NCCCc4cccnc4)CC3)nc(C)c2c1
InChIInChI=1S/C25H33N5O/c1-3-31-22-10-11-24-23(17-22)19(2)28-25(29-24)30-15-6-9-21(12-16-30)27-14-5-8-20-7-4-13-26-18-20/h4,7,10-11,13,17-18,21,27H,3,5-6,8-9,12,14-16H2,1-2H3
InChIKeyUOCNBYLNGJQCFE-UHFFFAOYSA-N
XLogP4.31
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine
CID 45202558
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
CID 45168543
(4R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylethyl)azepan-4-amine
CID 26344248
4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine
CID 118758928
6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline
CID 42162963
6-ethoxy-4-methyl-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]quinazoline
CID 42278062
1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
CID 45237768
N-(2-pyridin-3-ylethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 72912791
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
CID 126464042
(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 125165033
N-[3-(3-ethoxyphenyl)propyl]cyclopropanamine
CID 79019318
N-[(2,6-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
CID 45242627

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine?
The IUPAC name of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine (CID 45196940) is 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine.
What is the SMILES notation for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine?
The canonical SMILES for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine is CCOc1ccc2nc(N3CCCC(NCCCc4cccnc4)CC3)nc(C)c2c1.
What is the InChIKey of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine?
The InChIKey is UOCNBYLNGJQCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-3-31-22-10-11-24-23(17-22)19(2)28-25(29-24)30-15-6-9-21(12-16-30)27-14-5-8-20-7-4-13-26-18-20/h4,7,10-11,13,17-18,21,27H,3,5-6,8-9,12,14-16H2,1-2H3.
What are the key properties of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine?
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine has a molecular weight of 419.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine is sourced from PubChem (CID 45196940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).