2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C17H25N5OS — CID 56913493

IUPAC2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCNc1nc2c(c(NCCc3cccs3)n1)CCNCC2
InChIInChI=1S/C17H25N5OS/c1-23-11-10-20-17-21-15-6-8-18-7-5-14(15)16(22-17)19-9-4-13-3-2-12-24-13/h2-3,12,18H,4-11H2,1H3,(H2,19,20,21,22)
InChIKeyRKONXLZVINGVDB-UHFFFAOYSA-N
MW347.49 g/mol
LogP1.94
Rot. Bonds8

About 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56913493) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56913493
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCNc1nc2c(c(NCCc3cccs3)n1)CCNCC2
InChIInChI=1S/C17H25N5OS/c1-23-11-10-20-17-21-15-6-8-18-7-5-14(15)16(22-17)19-9-4-13-3-2-12-24-13/h2-3,12,18H,4-11H2,1H3,(H2,19,20,21,22)
InChIKeyRKONXLZVINGVDB-UHFFFAOYSA-N
XLogP1.94
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56913493) is 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is COCCNc1nc2c(c(NCCc3cccs3)n1)CCNCC2.
What is the InChIKey of 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is RKONXLZVINGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-23-11-10-20-17-21-15-6-8-18-7-5-14(15)16(22-17)19-9-4-13-3-2-12-24-13/h2-3,12,18H,4-11H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 347.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-4-N-(2-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56913493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).