(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid

C12H16N4O2 — CID 122049258

IUPAC(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
SMILESCc1cc(C#N)nc(N[C@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H16N4O2/c1-7(2)4-10(11(17)18)16-12-14-8(3)5-9(6-13)15-12/h5,7,10H,4H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m1/s1
InChIKeyBNPRVRKKABLEEI-SNVBAGLBSA-N
MW248.29 g/mol
LogP1.57
Rot. Bonds5

About (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid

(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid (PubChem CID 122049258) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
PubChem CID122049258
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
SMILESCc1cc(C#N)nc(N[C@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H16N4O2/c1-7(2)4-10(11(17)18)16-12-14-8(3)5-9(6-13)15-12/h5,7,10H,4H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m1/s1
InChIKeyBNPRVRKKABLEEI-SNVBAGLBSA-N
XLogP1.57
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
CID 122049271
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-6-methylpyrimidine-4-carbonitrile
CID 107544009
2-[(2-hydroxy-1-phenylethyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552024
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108557
2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-N-(2-methylpropyl)acetamide
CID 107545107
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 107542928
(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 120964503
2-(hexan-3-ylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544278
2-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid
CID 122062545
2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methylbutanoic acid
CID 107543089
1-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107543146
(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
CID 122050185

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid (CID 122049258) is (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid is Cc1cc(C#N)nc(N[C@H](CC(C)C)C(=O)O)n1.
What is the InChIKey of (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is BNPRVRKKABLEEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)4-10(11(17)18)16-12-14-8(3)5-9(6-13)15-12/h5,7,10H,4H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid?
(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122049258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).