3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid

C12H17N3O4 — CID 113307925

IUPAC3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1nc(C)cc(NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-7-5-8(13-6-12(2,3)11(17)18)15-9(14-7)10(16)19-4/h5H,6H2,1-4H3,(H,17,18)(H,13,14,15)
InChIKeyPPXSEPYJPMWDLG-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.09
Rot. Bonds5

About 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid

3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid (PubChem CID 113307925) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
PubChem CID113307925
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1nc(C)cc(NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H17N3O4/c1-7-5-8(13-6-12(2,3)11(17)18)15-9(14-7)10(16)19-4/h5H,6H2,1-4H3,(H,17,18)(H,13,14,15)
InChIKeyPPXSEPYJPMWDLG-UHFFFAOYSA-N
XLogP1.09
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,6-dimethylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 115427722
methyl 4-methyl-6-[(2-methyl-2-methylsulfanylpropyl)amino]pyrimidine-2-carboxylate
CID 113479026
methyl 4-methyl-6-[2-(methylamino)ethylamino]pyrimidine-2-carboxylate
CID 66284897
methyl 4-(2-hydroxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285824
2-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 66284573
methyl 4-methyl-6-(2-methylbutan-2-ylamino)pyrimidine-2-carboxylate
CID 113470480
methyl 4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284805
3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 115427635
6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid
CID 66288196
methyl 4-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-2-carboxylate
CID 66286224
methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
CID 107848843
methyl 4-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylpyrimidine-2-carboxylate
CID 107232375

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid (CID 113307925) is 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid is COC(=O)c1nc(C)cc(NCC(C)(C)C(=O)O)n1.
What is the InChIKey of 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is PPXSEPYJPMWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-5-8(13-6-12(2,3)11(17)18)15-9(14-7)10(16)19-4/h5H,6H2,1-4H3,(H,17,18)(H,13,14,15).
What are the key properties of 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113307925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).