5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide

C23H21Cl2N3O4S — CID 175980310

IUPAC5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Oc2cccc(C3CC3)c2)c(C(=O)NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H21Cl2N3O4S/c1-33(30,31)23-27-13-20(32-18-4-2-3-16(11-18)14-5-6-14)21(28-23)22(29)26-10-9-15-7-8-17(24)12-19(15)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,26,29)
InChIKeyDTSOQGFAHPMXJW-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.83
Rot. Bonds8

About 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide

5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 175980310) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID175980310
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC Name5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Oc2cccc(C3CC3)c2)c(C(=O)NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H21Cl2N3O4S/c1-33(30,31)23-27-13-20(32-18-4-2-3-16(11-18)14-5-6-14)21(28-23)22(29)26-10-9-15-7-8-17(24)12-19(15)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,26,29)
InChIKeyDTSOQGFAHPMXJW-UHFFFAOYSA-N
XLogP4.83
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 170019165
6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 170019167
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3-cyclopropylphenoxy)pyridine-4-carboxamide
CID 171612271
5-(3-cyclopropylphenoxy)-N-[1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-methylpyridazine-4-carboxamide
CID 171812570
6-chloro-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-2-carboxamide
CID 62233257
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 175980311
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 9269519
N-[2-(2,4-dichlorophenyl)ethyl]-2,6-dihydroxybenzamide
CID 103890168
N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 17472910
3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 170633472
5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]pyrazolo[1,5-b]pyridazine-4-carboxamide
CID 170633492
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 112977363

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide (CID 175980310) is 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide is CS(=O)(=O)c1ncc(Oc2cccc(C3CC3)c2)c(C(=O)NCCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is DTSOQGFAHPMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-33(30,31)23-27-13-20(32-18-4-2-3-16(11-18)14-5-6-14)21(28-23)22(29)26-10-9-15-7-8-17(24)12-19(15)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,26,29).
What are the key properties of 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide?
5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 506.41 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 175980310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).