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

C11H17ClN4O2 — CID 68640946

IUPAC3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
SMILESCNc1c(C(N)=O)nc2n(c1=O)CCCCC2.Cl
InChIInChI=1S/C11H16N4O2.ClH/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);1H
InChIKeyBXQXVPILQAETAN-UHFFFAOYSA-N
MW272.74 g/mol
LogP0.53
Rot. Bonds2

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

3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride (PubChem CID 68640946) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
PubChem CID68640946
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC Name3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride
SMILESCNc1c(C(N)=O)nc2n(c1=O)CCCCC2.Cl
InChIInChI=1S/C11H16N4O2.ClH/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);1H
InChIKeyBXQXVPILQAETAN-UHFFFAOYSA-N
XLogP0.53
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-chloro-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate
CID 130909668
N-[(2S)-1-aminopropan-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 120507114
N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride
CID 68640942
N-cyclopropyl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520658
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 66010190
4-methyl-N-[3-(methylamino)propyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119429679
3-acetyl-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-4-one
CID 91983878
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119504816
N-(2-amino-2-ethylbutyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119639868
N-butan-2-yl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520568
N-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55382577
N-(3-aminobutyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119495020

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;hydrochloride?
The IUPAC name of 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride (CID 68640946) is 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride is CNc1c(C(N)=O)nc2n(c1=O)CCCCC2.Cl.
What is the InChIKey of 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride?
The InChIKey is BXQXVPILQAETAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2.ClH/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);1H.
What are the key properties of 3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride?
3-(methylamino)-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide;hydrochloride has a molecular weight of 272.74 g/mol, XLogP of 0.53, 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;hydrochloride is sourced from PubChem (CID 68640946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).