2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H27N7O — CID 56898083

IUPAC2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N(C)Cc3nncn3CCOC)n1)CCNCC2
InChIInChI=1S/C17H27N7O/c1-4-15-20-14-6-8-18-7-5-13(14)17(21-15)23(2)11-16-22-19-12-24(16)9-10-25-3/h12,18H,4-11H2,1-3H3
InChIKeyYLXILYLXKBWMST-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.60
Rot. Bonds7

About 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56898083) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56898083
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N(C)Cc3nncn3CCOC)n1)CCNCC2
InChIInChI=1S/C17H27N7O/c1-4-15-20-14-6-8-18-7-5-13(14)17(21-15)23(2)11-16-22-19-12-24(16)9-10-25-3/h12,18H,4-11H2,1-3H3
InChIKeyYLXILYLXKBWMST-UHFFFAOYSA-N
XLogP0.60
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-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-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56898083) is 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(N(C)Cc3nncn3CCOC)n1)CCNCC2.
What is the InChIKey of 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is YLXILYLXKBWMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-4-15-20-14-6-8-18-7-5-13(14)17(21-15)23(2)11-16-22-19-12-24(16)9-10-25-3/h12,18H,4-11H2,1-3H3.
What are the key properties of 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 345.45 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56898083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).