N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide

C23H31Cl2N5O4S — CID 24816233

IUPACN-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCCC(C(=O)NS(=O)(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C23H31Cl2N5O4S/c1-23(2,3)35(32,33)29-21(31)16-6-5-11-30(14-16)20-13-19(27-22(28-20)34-4)26-10-9-15-7-8-17(24)12-18(15)25/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyUGEHODNVKMUIBZ-UHFFFAOYSA-N
MW544.51 g/mol
LogP3.91
Rot. Bonds8

About N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide

N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 24816233) has the molecular formula C23H31Cl2N5O4S and a molecular weight of 544.51 g/mol. Its IUPAC name is N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID24816233
Molecular FormulaC23H31Cl2N5O4S
Molecular Weight544.51 g/mol
Exact Mass543.15
IUPAC NameN-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCCC(C(=O)NS(=O)(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C23H31Cl2N5O4S/c1-23(2,3)35(32,33)29-21(31)16-6-5-11-30(14-16)20-13-19(27-22(28-20)34-4)26-10-9-15-7-8-17(24)12-18(15)25/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyUGEHODNVKMUIBZ-UHFFFAOYSA-N
XLogP3.91
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
CID 24816231
N-[1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidin-4-yl]acetamide
CID 24816077
carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine
CID 70375638
N-[2-(2,4-dichlorophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855709
N-[2-(2,4-dichlorophenyl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856076
1-[5-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid
CID 70375636
[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362953
N-cyclopentyl-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109363323
(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 95564096
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910046
1-(2-methoxy-6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 122051160
2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
CID 112901497

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide (CID 24816233) is N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCCC(C(=O)NS(=O)(=O)C(C)(C)C)C2)n1.
What is the InChIKey of N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is UGEHODNVKMUIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N5O4S/c1-23(2,3)35(32,33)29-21(31)16-6-5-11-30(14-16)20-13-19(27-22(28-20)34-4)26-10-9-15-7-8-17(24)12-18(15)25/h7-8,12-13,16H,5-6,9-11,14H2,1-4H3,(H,29,31)(H,26,27,28).
What are the key properties of N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide?
N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 544.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 24816233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).