3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

C11H16N4O2 — CID 68640947

IUPAC3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESCNc1c(C(N)=O)nc2n(c1=O)CCCCC2
InChIInChI=1S/C11H16N4O2/c1-13-9-8(10(12)16)14-7-5-3-2-4-6-15(7)11(9)17/h13H,2-6H2,1H3,(H2,12,16)
InChIKeyDFMWUSDEOWBYGX-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.11
Rot. Bonds2

About 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (PubChem CID 68640947) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound Name3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
PubChem CID68640947
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESCNc1c(C(N)=O)nc2n(c1=O)CCCCC2
InChIInChI=1S/C11H16N4O2/c1-13-9-8(10(12)16)14-7-5-3-2-4-6-15(7)11(9)17/h13H,2-6H2,1H3,(H2,12,16)
InChIKeyDFMWUSDEOWBYGX-UHFFFAOYSA-N
XLogP0.11
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-azepan-1-yl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
CID 136145919
2-[2,4-dimethyl-5-(methylamino)-6-oxopyrimidin-1-yl]-N-methylacetamide
CID 60092752
2-[2,4-dimethyl-5-(methylamino)-6-oxopyrimidin-1-yl]-N-ethylacetamide
CID 60092907
3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
CID 68640946
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
CID 91388837
3-[2-(1,4-Diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 63769196
2-(2-oxo-2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-3H-pyrimido[5,4-e][1,4]diazepine-4,9-dione
CID 135697215
2-azepan-1-yl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]propanamide
CID 136661789
N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 136988450
N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide
CID 136988500
2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide formate
CID 137108540
(2R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-(azepan-1-yl)propanamide
CID 137108587

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The IUPAC name of 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (CID 68640947) is 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The canonical SMILES for 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is CNc1c(C(N)=O)nc2n(c1=O)CCCCC2.
What is the InChIKey of 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The InChIKey is DFMWUSDEOWBYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-13-9-8(10(12)16)14-7-5-3-2-4-6-15(7)11(9)17/h13H,2-6H2,1H3,(H2,12,16).
What are the key properties of 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 68640947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).