2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid

C12H16N4O2 — CID 107543072

IUPAC2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid
SMILESCc1cc(C#N)nc(N(CC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H16N4O2/c1-8-5-9(6-13)15-11(14-8)16(7-10(17)18)12(2,3)4/h5H,7H2,1-4H3,(H,17,18)
InChIKeyPLCGQGNDQIOXEK-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.35
Rot. Bonds3

About 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid

2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid (PubChem CID 107543072) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid
PubChem CID107543072
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid
SMILESCc1cc(C#N)nc(N(CC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H16N4O2/c1-8-5-9(6-13)15-11(14-8)16(7-10(17)18)12(2,3)4/h5H,7H2,1-4H3,(H,17,18)
InChIKeyPLCGQGNDQIOXEK-UHFFFAOYSA-N
XLogP1.35
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[tert-butyl-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]acetic acid
CID 115973161
3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid
CID 107542951
2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid
CID 107542940
2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]butanoic acid
CID 107542920
ethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]acetate
CID 107544090
2-[tert-butyl-(4,6-dichloro-1,3,5-triazin-2-yl)amino]acetic acid
CID 138687849
2-[(4-cyano-6-methylpyrimidin-2-yl)-(2-methylpropyl)amino]acetamide
CID 107544113
2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methylbutanoic acid
CID 107543089
2-[ethyl(propan-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107543609
4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
CID 107543056
2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]acetic acid
CID 61012125
2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
CID 80508111

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid (CID 107543072) is 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid is Cc1cc(C#N)nc(N(CC(=O)O)C(C)(C)C)n1.
What is the InChIKey of 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid?
The InChIKey is PLCGQGNDQIOXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-5-9(6-13)15-11(14-8)16(7-10(17)18)12(2,3)4/h5H,7H2,1-4H3,(H,17,18).
What are the key properties of 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid?
2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid has a molecular weight of 248.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid is sourced from PubChem (CID 107543072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).