methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate

C13H21N3O3 — CID 106148777

IUPACmethyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCC(C)(C)CCCO)cn1
InChIInChI=1S/C13H21N3O3/c1-13(2,5-4-6-17)9-16-11-8-14-10(7-15-11)12(18)19-3/h7-8,17H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyPWBWJCOBUAPFAT-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.47
Rot. Bonds7

About methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate

methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate (PubChem CID 106148777) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate
PubChem CID106148777
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCC(C)(C)CCCO)cn1
InChIInChI=1S/C13H21N3O3/c1-13(2,5-4-6-17)9-16-11-8-14-10(7-15-11)12(18)19-3/h7-8,17H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyPWBWJCOBUAPFAT-UHFFFAOYSA-N
XLogP1.47
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]pyrazine-2-carboxylate
CID 103772184
methyl 5-(butylamino)pyrazine-2-carboxylate
CID 68565370
N-(5-hydroxy-2,2-dimethylpentyl)-5-methylpyrazine-2-carboxamide
CID 103900021
5-[(2-methoxy-2-methylpropyl)amino]pyrazine-2-carboxylic acid
CID 104765944
5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid
CID 122057461
methyl 5-[2-[ethyl(propyl)amino]ethylamino]pyrazine-2-carboxylate
CID 114132782
5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid
CID 122054100
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
4,4-dimethyl-5-(pyridin-2-ylamino)pentan-1-ol
CID 103895878
N-(2,2-dimethylbutyl)-5-(ethylamino)pyrazine-2-carboxamide
CID 107377291
5-[[6-(ethylamino)pyrazin-2-yl]amino]-4,4-dimethylpentan-1-ol
CID 103895908
5-[(5-amino-6-ethoxy-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol
CID 106141224

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate (CID 106148777) is methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate is COC(=O)c1cnc(NCC(C)(C)CCCO)cn1.
What is the InChIKey of methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate?
The InChIKey is PWBWJCOBUAPFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,5-4-6-17)9-16-11-8-14-10(7-15-11)12(18)19-3/h7-8,17H,4-6,9H2,1-3H3,(H,15,16).
What are the key properties of methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate?
methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 106148777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).