ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate

C17H27N3O3 — CID 2948213

IUPACethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N(C(C)C)C(C)C)c(C)nc1C
InChIInChI=1S/C17H27N3O3/c1-8-23-16(21)14-9-15(13(7)18-12(14)6)19-17(22)20(10(2)3)11(4)5/h9-11H,8H2,1-7H3,(H,19,22)
InChIKeyPBONIDMIPMNLAQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.53
Rot. Bonds5

About ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate

ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate (PubChem CID 2948213) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate
PubChem CID2948213
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N(C(C)C)C(C)C)c(C)nc1C
InChIInChI=1S/C17H27N3O3/c1-8-23-16(21)14-9-15(13(7)18-12(14)6)19-17(22)20(10(2)3)11(4)5/h9-11H,8H2,1-7H3,(H,19,22)
InChIKeyPBONIDMIPMNLAQ-UHFFFAOYSA-N
XLogP3.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
Ethyl 4-(pyridin-2-ylmethylcarbamoylamino)benzoate
CID 6466060
Ethyl 5-(3-(4-bromophenyl)ureido)-2,6-dimethylnicotinate
CID 2139911
ethyl 5-(3,4-dihydro-2H-quinoline-1-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 2377074
ethyl 2-{[(1-ethyl-6-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]amino}benzoate
CID 3241563
Ethyl 5-{[cyclohexyl(methyl)carbamoyl]amino}-2,6-dimethylpyridine-3-carboxylate
CID 9459724
Ethyl 5-(methoxycarbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 746249
Ethyl 2,6-dimethyl-5-[(4-morpholinylcarbonyl)amino]nicotinate
CID 2947802
Ethyl 5-(diethylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
CID 746246
Ethyl 5-((ethoxycarbonyl)amino)-2,6-dimethylnicotinate
CID 746257
Ethyl 2,6-dimethyl-5-(pyridin-2-ylcarbamoylamino)pyridine-3-carboxylate
CID 975530
2-[(5-Ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid
CID 2377077

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate (CID 2948213) is ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1cc(NC(=O)N(C(C)C)C(C)C)c(C)nc1C.
What is the InChIKey of ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is PBONIDMIPMNLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-8-23-16(21)14-9-15(13(7)18-12(14)6)19-17(22)20(10(2)3)11(4)5/h9-11H,8H2,1-7H3,(H,19,22).
What are the key properties of ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate?
ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[di(propan-2-yl)carbamoylamino]-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 2948213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).