2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid

C10H12N4O2 — CID 107542940

IUPAC2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid
SMILESCc1cc(C#N)nc(N(C)C(C)C(=O)O)n1
InChIInChI=1S/C10H12N4O2/c1-6-4-8(5-11)13-10(12-6)14(3)7(2)9(15)16/h4,7H,1-3H3,(H,15,16)
InChIKeyLBMRTEMBXLIHPK-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.57
Rot. Bonds3

About 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid

2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid (PubChem CID 107542940) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid
PubChem CID107542940
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid
SMILESCc1cc(C#N)nc(N(C)C(C)C(=O)O)n1
InChIInChI=1S/C10H12N4O2/c1-6-4-8(5-11)13-10(12-6)14(3)7(2)9(15)16/h4,7H,1-3H3,(H,15,16)
InChIKeyLBMRTEMBXLIHPK-UHFFFAOYSA-N
XLogP0.57
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]butanoic acid
CID 107542920
3-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]butanoic acid
CID 107542951
2-[(4-cyano-6-methylpyrimidin-2-yl)-(2-methylpropyl)amino]acetamide
CID 107544113
2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid
CID 107543072
2-[ethyl(propan-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107543609
2-[1-(3-chlorophenyl)ethyl-methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107544416
ethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]acetate
CID 107544090
(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
CID 122049258
2-[(4,4-dimethylcyclohexyl)-methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107544849
6-methyl-2-propan-2-ylpyrimidine-4-carbonitrile
CID 166590118
2-[cyclopropylmethyl(propan-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544097
4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
CID 107543056

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid (CID 107542940) is 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid is Cc1cc(C#N)nc(N(C)C(C)C(=O)O)n1.
What is the InChIKey of 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid?
The InChIKey is LBMRTEMBXLIHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6-4-8(5-11)13-10(12-6)14(3)7(2)9(15)16/h4,7H,1-3H3,(H,15,16).
What are the key properties of 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid?
2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid is sourced from PubChem (CID 107542940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).