3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid

C13H19N3O4 — CID 83180305

IUPAC3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCCOC(=O)c1cnc(NC(C)(C)CC(=O)O)nc1C
InChIInChI=1S/C13H19N3O4/c1-5-20-11(19)9-7-14-12(15-8(9)2)16-13(3,4)6-10(17)18/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyLLUGMPMZUKUSKW-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.63
Rot. Bonds6

About 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid

3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid (PubChem CID 83180305) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid
PubChem CID83180305
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCCOC(=O)c1cnc(NC(C)(C)CC(=O)O)nc1C
InChIInChI=1S/C13H19N3O4/c1-5-20-11(19)9-7-14-12(15-8(9)2)16-13(3,4)6-10(17)18/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyLLUGMPMZUKUSKW-UHFFFAOYSA-N
XLogP1.63
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83182064
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[(1-hydroxycyclopentyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 83180495
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
ethyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-5-carboxylate
CID 103943012

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid (CID 83180305) is 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid is CCOC(=O)c1cnc(NC(C)(C)CC(=O)O)nc1C.
What is the InChIKey of 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is LLUGMPMZUKUSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-20-11(19)9-7-14-12(15-8(9)2)16-13(3,4)6-10(17)18/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 83180305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).