3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid

C12H16N4O2 — CID 107542951

IUPAC3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid
SMILESCCN(c1nc(C)cc(C#N)n1)C(C)CC(=O)O
InChIInChI=1S/C12H16N4O2/c1-4-16(9(3)6-11(17)18)12-14-8(2)5-10(7-13)15-12/h5,9H,4,6H2,1-3H3,(H,17,18)
InChIKeyGEUQKKRFLPHVGU-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.35
Rot. Bonds5

About 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid

3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid (PubChem CID 107542951) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid
PubChem CID107542951
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid
SMILESCCN(c1nc(C)cc(C#N)n1)C(C)CC(=O)O
InChIInChI=1S/C12H16N4O2/c1-4-16(9(3)6-11(17)18)12-14-8(2)5-10(7-13)15-12/h5,9H,4,6H2,1-3H3,(H,17,18)
InChIKeyGEUQKKRFLPHVGU-UHFFFAOYSA-N
XLogP1.35
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-[ethyl(propan-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107543609
2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid
CID 107542940
2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]butanoic acid
CID 107542920
3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid
CID 62826912
2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid
CID 107543072
ethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]acetate
CID 107544090
4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
CID 107543056
2-[cyclopropylmethyl(propan-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544097
3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid
CID 63886385
2-[(4-cyano-6-methylpyrimidin-2-yl)-(2-methylpropyl)amino]acetamide
CID 107544113
2-[ethyl(prop-2-enyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544983
6-methyl-2-[piperidin-4-ylmethyl(propan-2-yl)amino]pyrimidine-4-carbonitrile
CID 107552639

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid (CID 107542951) is 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid is CCN(c1nc(C)cc(C#N)n1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid?
The InChIKey is GEUQKKRFLPHVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-16(9(3)6-11(17)18)12-14-8(2)5-10(7-13)15-12/h5,9H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid?
3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid is sourced from PubChem (CID 107542951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).