N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

C14H21N5O3 — CID 136665473

IUPACN-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCNC(=O)N1CCc2nc(N3CCOCC3)[nH]c(=O)c2CC1
InChIInChI=1S/C14H21N5O3/c1-15-14(21)19-4-2-10-11(3-5-19)16-13(17-12(10)20)18-6-8-22-9-7-18/h2-9H2,1H3,(H,15,21)(H,16,17,20)
InChIKeyOAOXSKCQLQSVBY-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.65
Rot. Bonds1

About N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide

N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 136665473) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
PubChem CID136665473
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC NameN-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
SMILESCNC(=O)N1CCc2nc(N3CCOCC3)[nH]c(=O)c2CC1
InChIInChI=1S/C14H21N5O3/c1-15-14(21)19-4-2-10-11(3-5-19)16-13(17-12(10)20)18-6-8-22-9-7-18/h2-9H2,1H3,(H,15,21)(H,16,17,20)
InChIKeyOAOXSKCQLQSVBY-UHFFFAOYSA-N
XLogP-0.65
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide (CID 136665473) is N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is CNC(=O)N1CCc2nc(N3CCOCC3)[nH]c(=O)c2CC1.
What is the InChIKey of N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is OAOXSKCQLQSVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-15-14(21)19-4-2-10-11(3-5-19)16-13(17-12(10)20)18-6-8-22-9-7-18/h2-9H2,1H3,(H,15,21)(H,16,17,20).
What are the key properties of N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide?
N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 307.35 g/mol, XLogP of -0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-morpholin-4-yl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 136665473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).