2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C16H24N6OS — CID 56900070

IUPAC2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCNc1nc2c(c(N(C)Cc3nccs3)n1)CCNCC2
InChIInChI=1S/C16H24N6OS/c1-22(11-14-18-8-10-24-14)15-12-3-5-17-6-4-13(12)20-16(21-15)19-7-9-23-2/h8,10,17H,3-7,9,11H2,1-2H3,(H,19,20,21)
InChIKeyZYJRWWMPMQFZKY-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.32
Rot. Bonds7

About 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56900070) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56900070
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCNc1nc2c(c(N(C)Cc3nccs3)n1)CCNCC2
InChIInChI=1S/C16H24N6OS/c1-22(11-14-18-8-10-24-14)15-12-3-5-17-6-4-13(12)20-16(21-15)19-7-9-23-2/h8,10,17H,3-7,9,11H2,1-2H3,(H,19,20,21)
InChIKeyZYJRWWMPMQFZKY-UHFFFAOYSA-N
XLogP1.32
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56900070) is 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-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-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is COCCNc1nc2c(c(N(C)Cc3nccs3)n1)CCNCC2.
What is the InChIKey of 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is ZYJRWWMPMQFZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-22(11-14-18-8-10-24-14)15-12-3-5-17-6-4-13(12)20-16(21-15)19-7-9-23-2/h8,10,17H,3-7,9,11H2,1-2H3,(H,19,20,21).
What are the key properties of 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 348.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56900070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).