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

C20H25Cl2N5O4S — CID 24816231

IUPAC1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCCC(C(=O)NS(C)(=O)=O)C2)n1
InChIInChI=1S/C20H25Cl2N5O4S/c1-31-20-24-17(23-8-7-13-5-6-15(21)10-16(13)22)11-18(25-20)27-9-3-4-14(12-27)19(28)26-32(2,29)30/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyXEOVLKHUDVRVLK-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.74
Rot. Bonds8

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

1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide (PubChem CID 24816231) has the molecular formula C20H25Cl2N5O4S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
PubChem CID24816231
Molecular FormulaC20H25Cl2N5O4S
Molecular Weight502.42 g/mol
Exact Mass501.10
IUPAC Name1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCCC(C(=O)NS(C)(=O)=O)C2)n1
InChIInChI=1S/C20H25Cl2N5O4S/c1-31-20-24-17(23-8-7-13-5-6-15(21)10-16(13)22)11-18(25-20)27-9-3-4-14(12-27)19(28)26-32(2,29)30/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyXEOVLKHUDVRVLK-UHFFFAOYSA-N
XLogP2.74
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide
CID 24816233
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
(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 95564096
[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
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 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide (CID 24816231) is 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCCC(C(=O)NS(C)(=O)=O)C2)n1.
What is the InChIKey of 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is XEOVLKHUDVRVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O4S/c1-31-20-24-17(23-8-7-13-5-6-15(21)10-16(13)22)11-18(25-20)27-9-3-4-14(12-27)19(28)26-32(2,29)30/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H,26,28)(H,23,24,25).
What are the key properties of 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide?
1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 24816231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).