3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid

C10H13F2N3O2 — CID 122064660

IUPAC3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ncc(C(F)F)cn1)C(=O)O
InChIInChI=1S/C10H13F2N3O2/c1-6(9(16)17)5-15(2)10-13-3-7(4-14-10)8(11)12/h3-4,6,8H,5H2,1-2H3,(H,16,17)
InChIKeySHJTXLYDYDSTPJ-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.57
Rot. Bonds5

About 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid

3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 122064660) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid
PubChem CID122064660
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ncc(C(F)F)cn1)C(=O)O
InChIInChI=1S/C10H13F2N3O2/c1-6(9(16)17)5-15(2)10-13-3-7(4-14-10)8(11)12/h3-4,6,8H,5H2,1-2H3,(H,16,17)
InChIKeySHJTXLYDYDSTPJ-UHFFFAOYSA-N
XLogP1.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid (CID 122064660) is 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid is CC(CN(C)c1ncc(C(F)F)cn1)C(=O)O.
What is the InChIKey of 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is SHJTXLYDYDSTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-6(9(16)17)5-15(2)10-13-3-7(4-14-10)8(11)12/h3-4,6,8H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid?
3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).