methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate

C20H14Cl2N4O2S — CID 154717623

IUPACmethyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14Cl2N4O2S/c1-10-16(18(27)28-2)17(12-8-7-11(21)9-13(12)22)25-19(23-10)26-20-24-14-5-3-4-6-15(14)29-20/h3-9H,1-2H3,(H,23,24,25,26)
InChIKeyNUXWDDDOPTZWLO-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.90
Rot. Bonds4

About methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate

methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 154717623) has the molecular formula C20H14Cl2N4O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID154717623
Molecular FormulaC20H14Cl2N4O2S
Molecular Weight445.33 g/mol
Exact Mass444.02
IUPAC Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14Cl2N4O2S/c1-10-16(18(27)28-2)17(12-8-7-11(21)9-13(12)22)25-19(23-10)26-20-24-14-5-3-4-6-15(14)29-20/h3-9H,1-2H3,(H,23,24,25,26)
InChIKeyNUXWDDDOPTZWLO-UHFFFAOYSA-N
XLogP5.90
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate (CID 154717623) is methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate is COC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is NUXWDDDOPTZWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S/c1-10-16(18(27)28-2)17(12-8-7-11(21)9-13(12)22)25-19(23-10)26-20-24-14-5-3-4-6-15(14)29-20/h3-9H,1-2H3,(H,23,24,25,26).
What are the key properties of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate?
methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 445.33 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 154717623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).