[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate

C21H21N3O4S — CID 9148937

IUPAC[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(Nc3cc(C)nc(SC)n3)c2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-13-10-19(24-21(22-13)29-4)23-15-6-5-7-16(12-15)28-20(25)14-8-9-17(26-2)18(11-14)27-3/h5-12H,1-4H3,(H,22,23,24)
InChIKeyLYKBSRHMNSBGKE-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.49
Rot. Bonds7

About [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate

[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate (PubChem CID 9148937) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate
PubChem CID9148937
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(Nc3cc(C)nc(SC)n3)c2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-13-10-19(24-21(22-13)29-4)23-15-6-5-7-16(12-15)28-20(25)14-8-9-17(26-2)18(11-14)27-3/h5-12H,1-4H3,(H,22,23,24)
InChIKeyLYKBSRHMNSBGKE-UHFFFAOYSA-N
XLogP4.49
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate
CID 9148886
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9148786
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
N-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931253
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808

Frequently Asked Questions

What is the IUPAC name of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate (CID 9148937) is [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2cccc(Nc3cc(C)nc(SC)n3)c2)cc1OC.
What is the InChIKey of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is LYKBSRHMNSBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-10-19(24-21(22-13)29-4)23-15-6-5-7-16(12-15)28-20(25)14-8-9-17(26-2)18(11-14)27-3/h5-12H,1-4H3,(H,22,23,24).
What are the key properties of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate?
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 411.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 9148937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).