5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

C20H25ClN4O2S2 — CID 51065631

IUPAC5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H25ClN4O2S2/c1-4-10-29-20-22-12-15(21)17(25-20)19(27)24-16(9-11-28-3)18(26)23-14-7-5-13(2)6-8-14/h5-8,12,16H,4,9-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyVQGYROUKOPJJLA-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.43
Rot. Bonds10

About 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 51065631) has the molecular formula C20H25ClN4O2S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID51065631
Molecular FormulaC20H25ClN4O2S2
Molecular Weight453.03 g/mol
Exact Mass452.11
IUPAC Name5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H25ClN4O2S2/c1-4-10-29-20-22-12-15(21)17(25-20)19(27)24-16(9-11-28-3)18(26)23-14-7-5-13(2)6-8-14/h5-8,12,16H,4,9-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyVQGYROUKOPJJLA-UHFFFAOYSA-N
XLogP4.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988691
5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988647
5-chloro-N'-(4-methylbenzoyl)-2-propylsulfanylpyrimidine-4-carbohydrazide
CID 35342910
5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52904446
2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
CID 51065449
methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
CID 51065841
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 98209473
N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
CID 2237846
4-methyl-N-[4-methylsulfanyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 51065900
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46520957

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (CID 51065631) is 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1.
What is the InChIKey of 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is VQGYROUKOPJJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S2/c1-4-10-29-20-22-12-15(21)17(25-20)19(27)24-16(9-11-28-3)18(26)23-14-7-5-13(2)6-8-14/h5-8,12,16H,4,9-11H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 453.03 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 51065631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).