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

C20H15FN4O2S — CID 154717624

IUPACmethyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O2S/c1-11-16(18(26)27-2)17(12-7-9-13(21)10-8-12)24-19(22-11)25-20-23-14-5-3-4-6-15(14)28-20/h3-10H,1-2H3,(H,22,23,24,25)
InChIKeySNCVXSRDOBENQC-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.73
Rot. Bonds4

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

methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 154717624) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID154717624
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O2S/c1-11-16(18(26)27-2)17(12-7-9-13(21)10-8-12)24-19(22-11)25-20-23-14-5-3-4-6-15(14)28-20/h3-10H,1-2H3,(H,22,23,24,25)
InChIKeySNCVXSRDOBENQC-UHFFFAOYSA-N
XLogP4.73
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-(3-fluoro-4-methylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118732510
2-(Benzo[d]thiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid
CID 807542
methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 118733019
Ethyl 2-(2-fluoro-4-phenylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118732522
Methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 154723226
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
CID 940678
Methyl 2-(1,3-benzothiazol-2-ylamino)-4-(2,4-dichlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 154717623
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate
CID 3880381
Ethyl 5-amino-4-(2-fluorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 9885360
Methyl 4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]biphenyl-4-carboxylate
CID 58270607
Methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
CID 59385240
Methyl 3'-fluoro-4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]biphenyl-4-carboxylate
CID 59385244

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (CID 154717624) is methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is COC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is SNCVXSRDOBENQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-11-16(18(26)27-2)17(12-7-9-13(21)10-8-12)24-19(22-11)25-20-23-14-5-3-4-6-15(14)28-20/h3-10H,1-2H3,(H,22,23,24,25).
What are the key properties of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.73, 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-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 154717624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).