4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid

C13H18F2N4O2 — CID 118377869

IUPAC4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCc1ncc(C(F)(F)CN)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C13H18F2N4O2/c1-8-17-6-10(13(14,15)7-16)11(18-8)9-2-4-19(5-3-9)12(20)21/h6,9H,2-5,7,16H2,1H3,(H,20,21)
InChIKeyMZZATYZMNNXGBN-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.69
Rot. Bonds3

About 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid

4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 118377869) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
PubChem CID118377869
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCc1ncc(C(F)(F)CN)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C13H18F2N4O2/c1-8-17-6-10(13(14,15)7-16)11(18-8)9-2-4-19(5-3-9)12(20)21/h6,9H,2-5,7,16H2,1H3,(H,20,21)
InChIKeyMZZATYZMNNXGBN-UHFFFAOYSA-N
XLogP1.69
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 69223721
2-[(4,4-difluorocyclohexyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 68295191
2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 68524176
(2R)-2-(5-fluoro-2-methylpyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
CID 69090293
4-Piperidin-4-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 69402572
5-Methyl-4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrimidine
CID 86286240
(2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
CID 87689726
2-[2-fluoroethyl(methyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 88924916
Tert-butyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate
CID 89285209
4-(5-Acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid
CID 90100268
4-[2-Methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid
CID 90100363
[4-(2-Fluoropropan-2-yl)pyrimidin-5-yl]methylcarbamic acid
CID 118162132

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid (CID 118377869) is 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid is Cc1ncc(C(F)(F)CN)c(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is MZZATYZMNNXGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-8-17-6-10(13(14,15)7-16)11(18-8)9-2-4-19(5-3-9)12(20)21/h6,9H,2-5,7,16H2,1H3,(H,20,21).
What are the key properties of 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid?
4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118377869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).