methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate

C13H21N3O3 — CID 106254630

IUPACmethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
SMILESCCC(CC)(CO)CNc1ccnc(C(=O)OC)n1
InChIInChI=1S/C13H21N3O3/c1-4-13(5-2,9-17)8-15-10-6-7-14-11(16-10)12(18)19-3/h6-7,17H,4-5,8-9H2,1-3H3,(H,14,15,16)
InChIKeyMVWRRKZASKCLQD-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.47
Rot. Bonds7

About methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate

methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate (PubChem CID 106254630) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
PubChem CID106254630
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
SMILESCCC(CC)(CO)CNc1ccnc(C(=O)OC)n1
InChIInChI=1S/C13H21N3O3/c1-4-13(5-2,9-17)8-15-10-6-7-14-11(16-10)12(18)19-3/h6-7,17H,4-5,8-9H2,1-3H3,(H,14,15,16)
InChIKeyMVWRRKZASKCLQD-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 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 79792394
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyridine-2-carboxylate
CID 103844394
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-(2-ethylhexylamino)pyrimidine-2-carboxylate
CID 107816442
methyl 4-(butan-2-ylamino)pyrimidine-2-carboxylate
CID 66287417
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453
methyl 4-[(3-ethyl-2-pyridinyl)methylamino]pyrimidine-2-carboxylate
CID 82739095
methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
CID 83114374
methyl 4-(2,2-dicyclopropylethylamino)pyrimidine-2-carboxylate
CID 66285080
methyl 4-(1H-pyrazol-5-ylmethylamino)pyrimidine-2-carboxylate
CID 66286447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate (CID 106254630) is methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate is CCC(CC)(CO)CNc1ccnc(C(=O)OC)n1.
What is the InChIKey of methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate?
The InChIKey is MVWRRKZASKCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-13(5-2,9-17)8-15-10-6-7-14-11(16-10)12(18)19-3/h6-7,17H,4-5,8-9H2,1-3H3,(H,14,15,16).
What are the key properties of methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate?
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-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 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 106254630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).