5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide

C21H17Cl3N4O2S — CID 51065638

IUPAC5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESO=C(CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl3N4O2S/c22-14-5-7-15(8-6-14)27-18(29)9-10-25-20(30)19-17(24)11-26-21(28-19)31-12-13-3-1-2-4-16(13)23/h1-8,11H,9-10,12H2,(H,25,30)(H,27,29)
InChIKeyXWNIZLMJVDPEJH-UHFFFAOYSA-N
MW495.82 g/mol
LogP5.49
Rot. Bonds8

About 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide

5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 51065638) has the molecular formula C21H17Cl3N4O2S and a molecular weight of 495.82 g/mol. Its IUPAC name is 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID51065638
Molecular FormulaC21H17Cl3N4O2S
Molecular Weight495.82 g/mol
Exact Mass494.01
IUPAC Name5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESO=C(CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl3N4O2S/c22-14-5-7-15(8-6-14)27-18(29)9-10-25-20(30)19-17(24)11-26-21(28-19)31-12-13-3-1-2-4-16(13)23/h1-8,11H,9-10,12H2,(H,25,30)(H,27,29)
InChIKeyXWNIZLMJVDPEJH-UHFFFAOYSA-N
XLogP5.49
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
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CID 51065633
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methylcarbamoylamino]butanamide
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5-chloro-N-[3-(2,3-dimethylanilino)-3-oxopropyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065466
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
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N-[3-(4-bromoanilino)-3-oxopropyl]-2-chloro-6-fluorobenzamide
CID 55979616
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
N-(4-acetamidophenyl)-3-[(2-chlorophenyl)methylamino]propanamide
CID 109021579
4-chloro-N-[3-(4-methylsulfanylanilino)-3-oxopropyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 51065638) is 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide is O=C(CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is XWNIZLMJVDPEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2S/c22-14-5-7-15(8-6-14)27-18(29)9-10-25-20(30)19-17(24)11-26-21(28-19)31-12-13-3-1-2-4-16(13)23/h1-8,11H,9-10,12H2,(H,25,30)(H,27,29).
What are the key properties of 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 495.82 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 51065638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).