2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid

C14H24N4O2 — CID 122128987

IUPAC2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cnc(N(C)C)nc1)C(=O)O
InChIInChI=1S/C14H24N4O2/c1-5-14(6-2,12(19)20)10-15-7-11-8-16-13(17-9-11)18(3)4/h8-9,15H,5-7,10H2,1-4H3,(H,19,20)
InChIKeySSMVKLOPXLCIPM-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.52
Rot. Bonds8

About 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid

2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128987) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128987
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cnc(N(C)C)nc1)C(=O)O
InChIInChI=1S/C14H24N4O2/c1-5-14(6-2,12(19)20)10-15-7-11-8-16-13(17-9-11)18(3)4/h8-9,15H,5-7,10H2,1-4H3,(H,19,20)
InChIKeySSMVKLOPXLCIPM-UHFFFAOYSA-N
XLogP1.52
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid (CID 122128987) is 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cnc(N(C)C)nc1)C(=O)O.
What is the InChIKey of 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is SSMVKLOPXLCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-5-14(6-2,12(19)20)10-15-7-11-8-16-13(17-9-11)18(3)4/h8-9,15H,5-7,10H2,1-4H3,(H,19,20).
What are the key properties of 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 280.37 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).