4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid

C16H16F2N4O2 — CID 118022948

IUPAC4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)c3ccccc3)cn2)CC1
InChIInChI=1S/C16H16F2N4O2/c17-16(18,12-4-2-1-3-5-12)13-10-19-14(20-11-13)21-6-8-22(9-7-21)15(23)24/h1-5,10-11H,6-9H2,(H,23,24)
InChIKeyKRSFJCZQWDKYRI-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.42
Rot. Bonds3

About 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 118022948) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID118022948
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)c3ccccc3)cn2)CC1
InChIInChI=1S/C16H16F2N4O2/c17-16(18,12-4-2-1-3-5-12)13-10-19-14(20-11-13)21-6-8-22(9-7-21)15(23)24/h1-5,10-11H,6-9H2,(H,23,24)
InChIKeyKRSFJCZQWDKYRI-UHFFFAOYSA-N
XLogP2.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine
CID 158502998
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175531054
(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 175596351
4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 68722290
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
4-(5-phenyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 68644218
3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 175914475
4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid
CID 67394845
4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid
CID 151077073

Frequently Asked Questions

What is the IUPAC name of 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 118022948) is 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(C(F)(F)c3ccccc3)cn2)CC1.
What is the InChIKey of 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is KRSFJCZQWDKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-16(18,12-4-2-1-3-5-12)13-10-19-14(20-11-13)21-6-8-22(9-7-21)15(23)24/h1-5,10-11H,6-9H2,(H,23,24).
What are the key properties of 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118022948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).