2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C16H21N3O2S — CID 136779075

IUPAC2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(C)cc1Nc1nc(CSC(C)C)cc(=O)[nH]1
InChIInChI=1S/C16H21N3O2S/c1-10(2)22-9-12-8-15(20)19-16(17-12)18-13-7-11(3)5-6-14(13)21-4/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyHWSIMNBRYWBRRZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.47
Rot. Bonds6

About 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136779075) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136779075
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(C)cc1Nc1nc(CSC(C)C)cc(=O)[nH]1
InChIInChI=1S/C16H21N3O2S/c1-10(2)22-9-12-8-15(20)19-16(17-12)18-13-7-11(3)5-6-14(13)21-4/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyHWSIMNBRYWBRRZ-UHFFFAOYSA-N
XLogP3.47
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778650
2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778818
2-(2,5-dimethoxyanilino)-4-ethyl-1H-pyrimidin-6-one
CID 135763942
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778681
2-(2-fluoro-5-methylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741575
2-(benzhydrylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779907
2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779692
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
N-(2,5-dimethylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686259
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
2-[2-(4-methylphenoxy)ethylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686243
4-butyl-2-(2,4-dimethylanilino)-1H-pyrimidin-6-one
CID 136779086

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136779075) is 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is COc1ccc(C)cc1Nc1nc(CSC(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is HWSIMNBRYWBRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10(2)22-9-12-8-15(20)19-16(17-12)18-13-7-11(3)5-6-14(13)21-4/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 319.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136779075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).