2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H26N4OS — CID 56917648

IUPAC2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCc3cccs3)n1)CCN(C)CC2
InChIInChI=1S/C18H26N4OS/c1-3-23-13-17-20-16-8-11-22(2)10-7-15(16)18(21-17)19-9-6-14-5-4-12-24-14/h4-5,12H,3,6-11,13H2,1-2H3,(H,19,20,21)
InChIKeyUDTKYICBMMIYRZ-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.76
Rot. Bonds7

About 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56917648) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56917648
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCc3cccs3)n1)CCN(C)CC2
InChIInChI=1S/C18H26N4OS/c1-3-23-13-17-20-16-8-11-22(2)10-7-15(16)18(21-17)19-9-6-14-5-4-12-24-14/h4-5,12H,3,6-11,13H2,1-2H3,(H,19,20,21)
InChIKeyUDTKYICBMMIYRZ-UHFFFAOYSA-N
XLogP2.76
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56917648) is 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(NCCc3cccs3)n1)CCN(C)CC2.
What is the InChIKey of 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is UDTKYICBMMIYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-3-23-13-17-20-16-8-11-22(2)10-7-15(16)18(21-17)19-9-6-14-5-4-12-24-14/h4-5,12H,3,6-11,13H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 346.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-7-methyl-N-(2-thiophen-2-ylethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56917648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).