(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one

C12H18N4O — CID 26458748

IUPAC(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
SMILESCc1cnc(C)c(N[C@@H]2CCCCNC2=O)n1
InChIInChI=1S/C12H18N4O/c1-8-7-14-9(2)11(15-8)16-10-5-3-4-6-13-12(10)17/h7,10H,3-6H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyMQMLLCBILDEUNT-SNVBAGLBSA-N
MW234.30 g/mol
LogP1.17
Rot. Bonds2

About (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one

(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one (PubChem CID 26458748) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
PubChem CID26458748
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
SMILESCc1cnc(C)c(N[C@@H]2CCCCNC2=O)n1
InChIInChI=1S/C12H18N4O/c1-8-7-14-9(2)11(15-8)16-10-5-3-4-6-13-12(10)17/h7,10H,3-6H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyMQMLLCBILDEUNT-SNVBAGLBSA-N
XLogP1.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-3,6-dimethylpyrazin-2-amine
CID 60631763
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
6-methyl-2-[(2-oxopiperidin-3-yl)amino]pyridine-3-carbothioamide
CID 62093480
3-[(1-methylpyrazol-4-yl)amino]azepan-2-one
CID 79770473
3-[(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
CID 162629690
(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one
CID 95977456
3-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]piperidin-2-one
CID 80817246
(3S)-3-(7H-purin-6-ylamino)azepan-2-one
CID 95288271
3-[[3,5-difluoro-6-(methylamino)-2-pyridinyl]amino]piperidin-2-one
CID 114074414
N-(2-chlorocyclohexyl)-3,6-dimethylpyrazin-2-amine
CID 65029238
trans-(1R,2R)-2-N-(3,6-dimethylpyrazin-2-yl)cyclohexane-1,2-diamine
CID 93453704
N'-[5-iodo-4-[(2-oxoazepan-3-yl)amino]pyrimidin-2-yl]-N,N-di(propan-2-yl)methanimidamide
CID 177499186

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
The IUPAC name of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one (CID 26458748) is (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one.
What is the SMILES notation for (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
The canonical SMILES for (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one is Cc1cnc(C)c(N[C@@H]2CCCCNC2=O)n1.
What is the InChIKey of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
The InChIKey is MQMLLCBILDEUNT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8-7-14-9(2)11(15-8)16-10-5-3-4-6-13-12(10)17/h7,10H,3-6H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one?
(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one is sourced from PubChem (CID 26458748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).