methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate

C21H17Cl2N3O2S — CID 66893539

IUPACmethyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Nc2ccccc2Cl)nc(SC)nc1-c1ccccc1Cl
InChIInChI=1S/C21H17Cl2N3O2S/c1-28-18(27)12-11-14-19(13-7-3-4-8-15(13)22)25-21(29-2)26-20(14)24-17-10-6-5-9-16(17)23/h3-12H,1-2H3,(H,24,25,26)
InChIKeyXMQAASYEHSICOM-UHFFFAOYSA-N
MW446.36 g/mol
LogP6.10
Rot. Bonds6

About methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate

methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate (PubChem CID 66893539) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
PubChem CID66893539
Molecular FormulaC21H17Cl2N3O2S
Molecular Weight446.36 g/mol
Exact Mass445.04
IUPAC Namemethyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Nc2ccccc2Cl)nc(SC)nc1-c1ccccc1Cl
InChIInChI=1S/C21H17Cl2N3O2S/c1-28-18(27)12-11-14-19(13-7-3-4-8-15(13)22)25-21(29-2)26-20(14)24-17-10-6-5-9-16(17)23/h3-12H,1-2H3,(H,24,25,26)
InChIKeyXMQAASYEHSICOM-UHFFFAOYSA-N
XLogP6.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
CID 155664577
4-(2-chloroanilino)-2-methylsulfanyl-6-phenoxypyrimidine-5-carbaldehyde
CID 59639611
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
6-chloro-N-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545283
methyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]acetate
CID 86760180
methyl 5-amino-6-(2-chloroanilino)pyridine-2-carboxylate
CID 114405187
3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 16901330
methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 67549951
methyl 3-(2-chloro-4-methylpyrimidin-5-yl)prop-2-enoate
CID 169478723
methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
CID 140654578
5-bromo-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 121006304

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate (CID 66893539) is methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate is COC(=O)C=Cc1c(Nc2ccccc2Cl)nc(SC)nc1-c1ccccc1Cl.
What is the InChIKey of methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is XMQAASYEHSICOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c1-28-18(27)12-11-14-19(13-7-3-4-8-15(13)22)25-21(29-2)26-20(14)24-17-10-6-5-9-16(17)23/h3-12H,1-2H3,(H,24,25,26).
What are the key properties of methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 446.36 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-chloroanilino)-6-(2-chlorophenyl)-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 66893539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).