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

C21H26N6O3 — CID 91909068

IUPACN-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide
SMILESO=C(CN1CCCc2nc(-c3ccncc3)ncc2C1=O)NCCN1CCOCC1
InChIInChI=1S/C21H26N6O3/c28-19(23-7-9-26-10-12-30-13-11-26)15-27-8-1-2-18-17(21(27)29)14-24-20(25-18)16-3-5-22-6-4-16/h3-6,14H,1-2,7-13,15H2,(H,23,28)
InChIKeyJVLAULBWZKYNAR-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.38
Rot. Bonds6

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

N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide (PubChem CID 91909068) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide
PubChem CID91909068
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide
SMILESO=C(CN1CCCc2nc(-c3ccncc3)ncc2C1=O)NCCN1CCOCC1
InChIInChI=1S/C21H26N6O3/c28-19(23-7-9-26-10-12-30-13-11-26)15-27-8-1-2-18-17(21(27)29)14-24-20(25-18)16-3-5-22-6-4-16/h3-6,14H,1-2,7-13,15H2,(H,23,28)
InChIKeyJVLAULBWZKYNAR-UHFFFAOYSA-N
XLogP0.38
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide (CID 91909068) is N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide is O=C(CN1CCCc2nc(-c3ccncc3)ncc2C1=O)NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide?
The InChIKey is JVLAULBWZKYNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c28-19(23-7-9-26-10-12-30-13-11-26)15-27-8-1-2-18-17(21(27)29)14-24-20(25-18)16-3-5-22-6-4-16/h3-6,14H,1-2,7-13,15H2,(H,23,28).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide?
N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide has a molecular weight of 410.48 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-(5-oxo-2-pyridin-4-yl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-6-yl)acetamide is sourced from PubChem (CID 91909068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).