ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate

C18H22N4O4S — CID 50840655

IUPACethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)C1
InChIInChI=1S/C18H22N4O4S/c1-2-26-17(23)13-7-6-10-22(12-13)18-20-11-15(16(19)21-18)27(24,25)14-8-4-3-5-9-14/h3-5,8-9,11,13H,2,6-7,10,12H2,1H3,(H2,19,20,21)
InChIKeyYUARORQFJKAIMB-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.67
Rot. Bonds5

About ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 50840655) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID50840655
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nameethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)C1
InChIInChI=1S/C18H22N4O4S/c1-2-26-17(23)13-7-6-10-22(12-13)18-20-11-15(16(19)21-18)27(24,25)14-8-4-3-5-9-14/h3-5,8-9,11,13H,2,6-7,10,12H2,1H3,(H2,19,20,21)
InChIKeyYUARORQFJKAIMB-UHFFFAOYSA-N
XLogP1.67
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466
ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 20882593
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 65427988
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 50840655) is ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)C1.
What is the InChIKey of ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is YUARORQFJKAIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-2-26-17(23)13-7-6-10-22(12-13)18-20-11-15(16(19)21-18)27(24,25)14-8-4-3-5-9-14/h3-5,8-9,11,13H,2,6-7,10,12H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 50840655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).