5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

C25H27ClN4O2S — CID 52988647

IUPAC5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C25H27ClN4O2S/c1-4-12-33-25-27-15-19(26)22(30-25)24(32)29-21(14-18-8-6-5-7-9-18)23(31)28-20-11-10-16(2)13-17(20)3/h5-11,13,15,21H,4,12,14H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDCSOHLXXPMGIDA-UHFFFAOYSA-N
MW483.04 g/mol
LogP5.23
Rot. Bonds9

About 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 52988647) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID52988647
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC Name5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C25H27ClN4O2S/c1-4-12-33-25-27-15-19(26)22(30-25)24(32)29-21(14-18-8-6-5-7-9-18)23(31)28-20-11-10-16(2)13-17(20)3/h5-11,13,15,21H,4,12,14H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDCSOHLXXPMGIDA-UHFFFAOYSA-N
XLogP5.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide with MolForge

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Related Compounds

5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 51065631
N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
CID 2237846
5-chloro-N-[1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988691
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 98209473
2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
CID 51065449
5-chloro-N'-(4-methylbenzoyl)-2-propylsulfanylpyrimidine-4-carbohydrazide
CID 35342910
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 42725023
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3964260
5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52904446
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42725017
2-chloro-N-[1-(5-fluoro-2-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296500
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (CID 52988647) is 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)n1.
What is the InChIKey of 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is DCSOHLXXPMGIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-4-12-33-25-27-15-19(26)22(30-25)24(32)29-21(14-18-8-6-5-7-9-18)23(31)28-20-11-10-16(2)13-17(20)3/h5-11,13,15,21H,4,12,14H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 483.04 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 52988647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).