2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine

C26H38N6O — CID 6494419

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESc1ccc(CN2CCCN(c3nc4c(c(NCCN5CCOCC5)n3)CCCC4)CC2)cc1
InChIInChI=1S/C26H38N6O/c1-2-7-22(8-3-1)21-31-12-6-13-32(16-15-31)26-28-24-10-5-4-9-23(24)25(29-26)27-11-14-30-17-19-33-20-18-30/h1-3,7-8H,4-6,9-21H2,(H,27,28,29)
InChIKeyKYVKYSACVCUHMJ-UHFFFAOYSA-N
MW450.63 g/mol
LogP2.81
Rot. Bonds7

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine

2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 6494419) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID6494419
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESc1ccc(CN2CCCN(c3nc4c(c(NCCN5CCOCC5)n3)CCCC4)CC2)cc1
InChIInChI=1S/C26H38N6O/c1-2-7-22(8-3-1)21-31-12-6-13-32(16-15-31)26-28-24-10-5-4-9-23(24)25(29-26)27-11-14-30-17-19-33-20-18-30/h1-3,7-8H,4-6,9-21H2,(H,27,28,29)
InChIKeyKYVKYSACVCUHMJ-UHFFFAOYSA-N
XLogP2.81
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine (CID 6494419) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine is c1ccc(CN2CCCN(c3nc4c(c(NCCN5CCOCC5)n3)CCCC4)CC2)cc1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is KYVKYSACVCUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O/c1-2-7-22(8-3-1)21-31-12-6-13-32(16-15-31)26-28-24-10-5-4-9-23(24)25(29-26)27-11-14-30-17-19-33-20-18-30/h1-3,7-8H,4-6,9-21H2,(H,27,28,29).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 450.63 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 6494419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).