[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C17H18ClN3O5S — CID 42039480

IUPAC[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOc1cc(NC(=O)[C@@H](C)OC(=O)c2nc(SC)ncc2Cl)cc(OC)c1
InChIInChI=1S/C17H18ClN3O5S/c1-9(26-16(23)14-13(18)8-19-17(21-14)27-4)15(22)20-10-5-11(24-2)7-12(6-10)25-3/h5-9H,1-4H3,(H,20,22)/t9-/m1/s1
InChIKeyJRTUMHVJARIIHG-SECBINFHSA-N
MW411.87 g/mol
LogP3.05
Rot. Bonds7

About [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42039480) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42039480
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOc1cc(NC(=O)[C@@H](C)OC(=O)c2nc(SC)ncc2Cl)cc(OC)c1
InChIInChI=1S/C17H18ClN3O5S/c1-9(26-16(23)14-13(18)8-19-17(21-14)27-4)15(22)20-10-5-11(24-2)7-12(6-10)25-3/h5-9H,1-4H3,(H,20,22)/t9-/m1/s1
InChIKeyJRTUMHVJARIIHG-SECBINFHSA-N
XLogP3.05
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 46692547
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040465
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040462
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524618
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42896727
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
CID 43423370
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
CID 16573023
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
N-(3,5-dimethoxyphenyl)-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
CID 20913835
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509014

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42039480) is [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is COc1cc(NC(=O)[C@@H](C)OC(=O)c2nc(SC)ncc2Cl)cc(OC)c1.
What is the InChIKey of [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is JRTUMHVJARIIHG-SECBINFHSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-9(26-16(23)14-13(18)8-19-17(21-14)27-4)15(22)20-10-5-11(24-2)7-12(6-10)25-3/h5-9H,1-4H3,(H,20,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42039480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).