methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate

C12H18N4O3 — CID 114214276

IUPACmethyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate
SMILESCCCCN(CC(N)=O)c1ncncc1C(=O)OC
InChIInChI=1S/C12H18N4O3/c1-3-4-5-16(7-10(13)17)11-9(12(18)19-2)6-14-8-15-11/h6,8H,3-5,7H2,1-2H3,(H2,13,17)
InChIKeyADOOIKVVYHLENW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.35
Rot. Bonds7

About methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate

methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate (PubChem CID 114214276) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate
PubChem CID114214276
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Namemethyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate
SMILESCCCCN(CC(N)=O)c1ncncc1C(=O)OC
InChIInChI=1S/C12H18N4O3/c1-3-4-5-16(7-10(13)17)11-9(12(18)19-2)6-14-8-15-11/h6,8H,3-5,7H2,1-2H3,(H2,13,17)
InChIKeyADOOIKVVYHLENW-UHFFFAOYSA-N
XLogP0.35
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-5-methylpyrimidin-4-yl)-butylamino]acetamide
CID 80821350
2-[(6-amino-5-ethylpyrimidin-4-yl)-butylamino]acetamide
CID 80821348
methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate
CID 114214746
2-[butyl-(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]acetamide
CID 80902095
2-[butyl(pyrimidin-2-yl)amino]acetamide
CID 84590934
2-[(5-amino-1,3-thiazol-2-yl)-butylamino]acetamide
CID 102768070
methyl 5-amino-2-[butyl(ethyl)amino]pyridine-4-carboxylate
CID 114089987
6-[(2-amino-2-oxoethyl)-butylamino]-5-chloropyridine-3-carboxylic acid
CID 55003577
2-[butyl-(4-carbamothioyl-3-pyridinyl)amino]acetamide
CID 113269629
2-[[6-(aminomethyl)-3-pyridinyl]-butylamino]acetamide
CID 115486965
2-[[4-(aminomethyl)pyridazin-3-yl]-butylamino]acetamide
CID 80508966
(2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 19791753

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate (CID 114214276) is methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate is CCCCN(CC(N)=O)c1ncncc1C(=O)OC.
What is the InChIKey of methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate?
The InChIKey is ADOOIKVVYHLENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-4-5-16(7-10(13)17)11-9(12(18)19-2)6-14-8-15-11/h6,8H,3-5,7H2,1-2H3,(H2,13,17).
What are the key properties of methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate?
methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).