ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate

C20H26N4O4S — CID 92899200

IUPACethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)C1
InChIInChI=1S/C20H26N4O4S/c1-4-28-19(25)15-6-5-9-24(12-15)20-22-11-17(18(21)23-20)29(26,27)16-8-7-13(2)14(3)10-16/h7-8,10-11,15H,4-6,9,12H2,1-3H3,(H2,21,22,23)/t15-/m1/s1
InChIKeyCREXQDSUQFVCRY-OAHLLOKOSA-N
MW418.52 g/mol
LogP2.29
Rot. Bonds5

About ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate

ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 92899200) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID92899200
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Nameethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)C1
InChIInChI=1S/C20H26N4O4S/c1-4-28-19(25)15-6-5-9-24(12-15)20-22-11-17(18(21)23-20)29(26,27)16-8-7-13(2)14(3)10-16/h7-8,10-11,15H,4-6,9,12H2,1-3H3,(H2,21,22,23)/t15-/m1/s1
InChIKeyCREXQDSUQFVCRY-OAHLLOKOSA-N
XLogP2.29
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate
CID 18559744
ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
CID 30437598
ethyl (3S)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
CID 30437603
tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate
CID 50840467
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 20882593
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
CID 18590206
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate (CID 92899200) is ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)C1.
What is the InChIKey of ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is CREXQDSUQFVCRY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-28-19(25)15-6-5-9-24(12-15)20-22-11-17(18(21)23-20)29(26,27)16-8-7-13(2)14(3)10-16/h7-8,10-11,15H,4-6,9,12H2,1-3H3,(H2,21,22,23)/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 92899200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).