2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide

C20H29N5O3 — CID 91909038

IUPAC2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(CN1CCCc2nc(C3CC3)ncc2C1=O)NCCCN1CCOCC1
InChIInChI=1S/C20H29N5O3/c26-18(21-6-2-7-24-9-11-28-12-10-24)14-25-8-1-3-17-16(20(25)27)13-22-19(23-17)15-4-5-15/h13,15H,1-12,14H2,(H,21,26)
InChIKeySVJXRLWTWOVDPR-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.58
Rot. Bonds7

About 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide

2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 91909038) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID91909038
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(CN1CCCc2nc(C3CC3)ncc2C1=O)NCCCN1CCOCC1
InChIInChI=1S/C20H29N5O3/c26-18(21-6-2-7-24-9-11-28-12-10-24)14-25-8-1-3-17-16(20(25)27)13-22-19(23-17)15-4-5-15/h13,15H,1-12,14H2,(H,21,26)
InChIKeySVJXRLWTWOVDPR-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.58
H-Bond Donors ≤ 51
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 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 91909038) is 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide is O=C(CN1CCCc2nc(C3CC3)ncc2C1=O)NCCCN1CCOCC1.
What is the InChIKey of 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is SVJXRLWTWOVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c26-18(21-6-2-7-24-9-11-28-12-10-24)14-25-8-1-3-17-16(20(25)27)13-22-19(23-17)15-4-5-15/h13,15H,1-12,14H2,(H,21,26).
What are the key properties of 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 387.48 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-5-oxo-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 91909038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).