2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

C21H19N3O3S — CID 155531915

IUPAC2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(25)15-3-7-17(8-4-15)23-20-11-12-22-21(24-20)28-13-19(26)16-5-9-18(27-2)10-6-16/h3-12H,13H2,1-2H3,(H,22,23,24)
InChIKeyOZDBMQGKJNKZIN-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.41
Rot. Bonds8

About 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (PubChem CID 155531915) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
PubChem CID155531915
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(25)15-3-7-17(8-4-15)23-20-11-12-22-21(24-20)28-13-19(26)16-5-9-18(27-2)10-6-16/h3-12H,13H2,1-2H3,(H,22,23,24)
InChIKeyOZDBMQGKJNKZIN-UHFFFAOYSA-N
XLogP4.41
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
CID 1452908
(E)-3-anilino-1-[4-(2-pyrimidinyloxy)phenyl]-2-propen-1-one
CID 5525005
4-Methoxy-N-(6-phenyl-pyrimidin-4-yl)-benzamide
CID 10709706
1-[3-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenyl]ethanone
CID 53321839
Ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155563388
1-{4-[2-(2-Pyrimidinylthio)ethoxy]phenyl}-1-propanone
CID 2199948
1-(4-Bromophenyl)-2-{[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}ethanone
CID 3609782
1-[3-[[4-(Benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4646236
1-(4-Chlorophenyl)-2-((4-(4-methoxyphenyl)pyrimidin-2-yl)thio)ethanone
CID 5103515
(E)-1-[4-(2-pyrimidinyloxy)phenyl]-3-[3-(trifluoromethyl)anilino]-2-propen-1-one
CID 5525003
(4-Amino-2-(pyridin-4-ylamino)thiazol-5-yl)(4-methoxyphenyl)methanone
CID 54580334
4-[[4-(4-Methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 129908184

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (CID 155531915) is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nccc(Nc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is OZDBMQGKJNKZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14(25)15-3-7-17(8-4-15)23-20-11-12-22-21(24-20)28-13-19(26)16-5-9-18(27-2)10-6-16/h3-12H,13H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 393.47 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 155531915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).