2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone

C14H16N4O3S — CID 2647989

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(N)cc(N)n2)c(OC)c1
InChIInChI=1S/C14H16N4O3S/c1-20-8-3-4-9(11(5-8)21-2)10(19)7-22-14-17-12(15)6-13(16)18-14/h3-6H,7H2,1-2H3,(H4,15,16,17,18)
InChIKeyKSEMNXHNUFMAOQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.63
Rot. Bonds6

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 2647989) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID2647989
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(N)cc(N)n2)c(OC)c1
InChIInChI=1S/C14H16N4O3S/c1-20-8-3-4-9(11(5-8)21-2)10(19)7-22-14-17-12(15)6-13(16)18-14/h3-6H,7H2,1-2H3,(H4,15,16,17,18)
InChIKeyKSEMNXHNUFMAOQ-UHFFFAOYSA-N
XLogP1.63
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 71942192
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
1-(2,4-dimethoxyphenyl)-2-quinolin-2-ylsulfanylethanone
CID 7755035
2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 94805198
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 8806676
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 911637
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 46793377
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 48837777
1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 8916136

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone (CID 2647989) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nc(N)cc(N)n2)c(OC)c1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is KSEMNXHNUFMAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-20-8-3-4-9(11(5-8)21-2)10(19)7-22-14-17-12(15)6-13(16)18-14/h3-6H,7H2,1-2H3,(H4,15,16,17,18).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 320.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 2647989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).