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

C14H23N5O3 — CID 136665900

IUPAC2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCOCCNC(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C14H23N5O3/c1-18(2)13-16-11-5-8-19(14(21)15-6-9-22-3)7-4-10(11)12(20)17-13/h4-9H2,1-3H3,(H,15,21)(H,16,17,20)
InChIKeyVFLMZJHSCZIAJL-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.41
Rot. Bonds4

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

2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 136665900) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
PubChem CID136665900
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCOCCNC(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C14H23N5O3/c1-18(2)13-16-11-5-8-19(14(21)15-6-9-22-3)7-4-10(11)12(20)17-13/h4-9H2,1-3H3,(H,15,21)(H,16,17,20)
InChIKeyVFLMZJHSCZIAJL-UHFFFAOYSA-N
XLogP-0.41
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (CID 136665900) is 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is COCCNC(=O)N1CCc2nc(N(C)C)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is VFLMZJHSCZIAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-18(2)13-16-11-5-8-19(14(21)15-6-9-22-3)7-4-10(11)12(20)17-13/h4-9H2,1-3H3,(H,15,21)(H,16,17,20).
What are the key properties of 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 309.37 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(2-methoxyethyl)-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 136665900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).