2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H24N4OS — CID 56890557

IUPAC2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(N(C)Cc3ccsc3)n1)CCNCC2
InChIInChI=1S/C17H24N4OS/c1-3-22-11-16-19-15-5-8-18-7-4-14(15)17(20-16)21(2)10-13-6-9-23-12-13/h6,9,12,18H,3-5,7-8,10-11H2,1-2H3
InChIKeyLHFCMXOJROPBOS-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.40
Rot. Bonds6

About 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56890557) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56890557
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(N(C)Cc3ccsc3)n1)CCNCC2
InChIInChI=1S/C17H24N4OS/c1-3-22-11-16-19-15-5-8-18-7-4-14(15)17(20-16)21(2)10-13-6-9-23-12-13/h6,9,12,18H,3-5,7-8,10-11H2,1-2H3
InChIKeyLHFCMXOJROPBOS-UHFFFAOYSA-N
XLogP2.40
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[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)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56890557) is 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(N(C)Cc3ccsc3)n1)CCNCC2.
What is the InChIKey of 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is LHFCMXOJROPBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-3-22-11-16-19-15-5-8-18-7-4-14(15)17(20-16)21(2)10-13-6-9-23-12-13/h6,9,12,18H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 332.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56890557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).