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

C20H19FN4O2S — CID 154723226

IUPACmethyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(Nc2nc3ccccc3s2)NC1c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2S/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/h3-10,17,19,22,24H,1-2H3,(H,23,25)
InChIKeyFXICFGXUKUMHLT-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.51
Rot. Bonds4

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

methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (PubChem CID 154723226) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
PubChem CID154723226
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(Nc2nc3ccccc3s2)NC1c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2S/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/h3-10,17,19,22,24H,1-2H3,(H,23,25)
InChIKeyFXICFGXUKUMHLT-UHFFFAOYSA-N
XLogP3.51
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CID 154723226) is methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(Nc2nc3ccccc3s2)NC1c1ccc(F)cc1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The InChIKey is FXICFGXUKUMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/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/h3-10,17,19,22,24H,1-2H3,(H,23,25).
What are the key properties of methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 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-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 154723226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).