1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide

C19H23ClN6O6S — CID 171532494

IUPAC1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide
SMILESCCOC1(C(N)=O)CCN(c2nc(S(C)(=O)=O)nc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23ClN6O6S/c1-3-32-19(17(21)27)8-10-25(11-9-19)16-14(26(28)29)15(23-18(24-16)33(2,30)31)22-13-6-4-12(20)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyDFCBKPKGNCQTAV-UHFFFAOYSA-N
MW498.95 g/mol
LogP2.05
Rot. Bonds8

About 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide

1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide (PubChem CID 171532494) has the molecular formula C19H23ClN6O6S and a molecular weight of 498.95 g/mol. Its IUPAC name is 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide
PubChem CID171532494
Molecular FormulaC19H23ClN6O6S
Molecular Weight498.95 g/mol
Exact Mass498.11
IUPAC Name1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide
SMILESCCOC1(C(N)=O)CCN(c2nc(S(C)(=O)=O)nc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23ClN6O6S/c1-3-32-19(17(21)27)8-10-25(11-9-19)16-14(26(28)29)15(23-18(24-16)33(2,30)31)22-13-6-4-12(20)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyDFCBKPKGNCQTAV-UHFFFAOYSA-N
XLogP2.05
TPSA170.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile
CID 171532478
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol
CID 171532386
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
CID 21080899
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69376665

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide?
The IUPAC name of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide (CID 171532494) is 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide?
The canonical SMILES for 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide is CCOC1(C(N)=O)CCN(c2nc(S(C)(=O)=O)nc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide?
The InChIKey is DFCBKPKGNCQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O6S/c1-3-32-19(17(21)27)8-10-25(11-9-19)16-14(26(28)29)15(23-18(24-16)33(2,30)31)22-13-6-4-12(20)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,21,27)(H,22,23,24).
What are the key properties of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide?
1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide has a molecular weight of 498.95 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide is sourced from PubChem (CID 171532494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).