(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C15H21ClN4O4 — CID 97176306

IUPAC(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCc1cc(Cl)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)n1
InChIInChI=1S/C15H21ClN4O4/c1-9-7-11(16)18-13(17-9)20-6-5-19(8-10(20)12(21)22)14(23)24-15(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,21,22)/t10-/m1/s1
InChIKeySDFHUFKNNVUHFO-SNVBAGLBSA-N
MW356.81 g/mol
LogP1.95
Rot. Bonds2

About (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 97176306) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID97176306
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Name(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCc1cc(Cl)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)n1
InChIInChI=1S/C15H21ClN4O4/c1-9-7-11(16)18-13(17-9)20-6-5-19(8-10(20)12(21)22)14(23)24-15(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,21,22)/t10-/m1/s1
InChIKeySDFHUFKNNVUHFO-SNVBAGLBSA-N
XLogP1.95
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173884
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
CID 97176220
tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176782
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 97176306) is (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is Cc1cc(Cl)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)n1.
What is the InChIKey of (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is SDFHUFKNNVUHFO-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21ClN4O4/c1-9-7-11(16)18-13(17-9)20-6-5-19(8-10(20)12(21)22)14(23)24-15(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 356.81 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 97176306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).