2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid

C12H16N4O2 — CID 161478964

IUPAC2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid
SMILESCC(CN1C=CC=NC1)(C(=O)O)N1C=CC=NC1
InChIInChI=1S/C12H16N4O2/c1-12(11(17)18,16-7-3-5-14-10-16)8-15-6-2-4-13-9-15/h2-7H,8-10H2,1H3,(H,17,18)
InChIKeyWECCBUDBMXTBSQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.54
Rot. Bonds4

About 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid

2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid (PubChem CID 161478964) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid
PubChem CID161478964
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid
SMILESCC(CN1C=CC=NC1)(C(=O)O)N1C=CC=NC1
InChIInChI=1S/C12H16N4O2/c1-12(11(17)18,16-7-3-5-14-10-16)8-15-6-2-4-13-9-15/h2-7H,8-10H2,1H3,(H,17,18)
InChIKeyWECCBUDBMXTBSQ-UHFFFAOYSA-N
XLogP0.54
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid (CID 161478964) is 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid is CC(CN1C=CC=NC1)(C(=O)O)N1C=CC=NC1.
What is the InChIKey of 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid?
The InChIKey is WECCBUDBMXTBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-12(11(17)18,16-7-3-5-14-10-16)8-15-6-2-4-13-9-15/h2-7H,8-10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid?
2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid has a molecular weight of 248.29 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 161478964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).