[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C25H28N4O3S — CID 42982632

IUPAC[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1
InChIInChI=1S/C25H28N4O3S/c1-17(2)29(22-12-10-21(11-13-22)28-20-8-6-5-7-9-20)23(30)15-32-24(31)16-33-25-26-18(3)14-19(4)27-25/h5-14,17,28H,15-16H2,1-4H3
InChIKeyIADPLPYJLSFQRK-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.91
Rot. Bonds9

About [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 42982632) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID42982632
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1
InChIInChI=1S/C25H28N4O3S/c1-17(2)29(22-12-10-21(11-13-22)28-20-8-6-5-7-9-20)23(30)15-32-24(31)16-33-25-26-18(3)14-19(4)27-25/h5-14,17,28H,15-16H2,1-4H3
InChIKeyIADPLPYJLSFQRK-UHFFFAOYSA-N
XLogP4.91
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506974
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519642
2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504871
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate
CID 55734686
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536850
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 43015443
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46647116
N-(4-anilinophenyl)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-propan-2-ylacetamide
CID 16539690
N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 9114459
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717

Frequently Asked Questions

What is the IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 42982632) is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1.
What is the InChIKey of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is IADPLPYJLSFQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17(2)29(22-12-10-21(11-13-22)28-20-8-6-5-7-9-20)23(30)15-32-24(31)16-33-25-26-18(3)14-19(4)27-25/h5-14,17,28H,15-16H2,1-4H3.
What are the key properties of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 464.59 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 42982632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).