(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid

C11H18N4O2 — CID 164634265

IUPAC(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)c1ccnc(N(C)C)n1)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-8(10(16)17)7-15(4)9-5-6-12-11(13-9)14(2)3/h5-6,8H,7H2,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyIGYMKUIOCJYPIE-QMMMGPOBSA-N
MW238.29 g/mol
LogP0.70
Rot. Bonds5

About (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid

(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 164634265) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
PubChem CID164634265
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)c1ccnc(N(C)C)n1)C(=O)O
InChIInChI=1S/C11H18N4O2/c1-8(10(16)17)7-15(4)9-5-6-12-11(13-9)14(2)3/h5-6,8H,7H2,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyIGYMKUIOCJYPIE-QMMMGPOBSA-N
XLogP0.70
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (CID 164634265) is (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is C[C@@H](CN(C)c1ccnc(N(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is IGYMKUIOCJYPIE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8(10(16)17)7-15(4)9-5-6-12-11(13-9)14(2)3/h5-6,8H,7H2,1-4H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
(2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 164634265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).