(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid

C12H16F2N4O2 — CID 170154808

IUPAC(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(F)F)cn2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C12H16F2N4O2/c1-7-5-17(6-8(2)18(7)12(19)20)11-15-3-9(4-16-11)10(13)14/h3-4,7-8,10H,5-6H2,1-2H3,(H,19,20)/t7-,8+
InChIKeyOADYUNQXHMCPMO-OCAPTIKFSA-N
MW286.28 g/mol
LogP1.99
Rot. Bonds2

About (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid

(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 170154808) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID170154808
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(F)F)cn2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C12H16F2N4O2/c1-7-5-17(6-8(2)18(7)12(19)20)11-15-3-9(4-16-11)10(13)14/h3-4,7-8,10H,5-6H2,1-2H3,(H,19,20)/t7-,8+
InChIKeyOADYUNQXHMCPMO-OCAPTIKFSA-N
XLogP1.99
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 170154808) is (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(c2ncc(C(F)F)cn2)C[C@H](C)N1C(=O)O.
What is the InChIKey of (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is OADYUNQXHMCPMO-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-7-5-17(6-8(2)18(7)12(19)20)11-15-3-9(4-16-11)10(13)14/h3-4,7-8,10H,5-6H2,1-2H3,(H,19,20)/t7-,8+.
What are the key properties of (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid?
(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 286.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170154808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).