N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

C17H28N6O3 — CID 136665475

IUPACN-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCOCCNC(=O)N1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C17H28N6O3/c1-21-8-10-22(11-9-21)16-19-14-4-7-23(17(25)18-5-12-26-2)6-3-13(14)15(24)20-16/h3-12H2,1-2H3,(H,18,25)(H,19,20,24)
InChIKeyMYMLCNIWWHDDOC-UHFFFAOYSA-N
MW364.45 g/mol
LogP-0.72
Rot. Bonds4

About N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 136665475) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
PubChem CID136665475
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC NameN-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCOCCNC(=O)N1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C17H28N6O3/c1-21-8-10-22(11-9-21)16-19-14-4-7-23(17(25)18-5-12-26-2)6-3-13(14)15(24)20-16/h3-12H2,1-2H3,(H,18,25)(H,19,20,24)
InChIKeyMYMLCNIWWHDDOC-UHFFFAOYSA-N
XLogP-0.72
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (CID 136665475) is N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is COCCNC(=O)N1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1.
What is the InChIKey of N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is MYMLCNIWWHDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-21-8-10-22(11-9-21)16-19-14-4-7-23(17(25)18-5-12-26-2)6-3-13(14)15(24)20-16/h3-12H2,1-2H3,(H,18,25)(H,19,20,24).
What are the key properties of N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 364.45 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 136665475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).