methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C11H13N3O2S — CID 149473499

IUPACmethyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2nccs2)=N[C@H]1C
InChIInChI=1S/C11H13N3O2S/c1-6-8(11(15)16-3)7(2)14-9(13-6)10-12-4-5-17-10/h4-6H,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyZBVCXZCVEVTCSK-LURJTMIESA-N
MW251.31 g/mol
LogP1.33
Rot. Bonds2

About methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 149473499) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID149473499
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2nccs2)=N[C@H]1C
InChIInChI=1S/C11H13N3O2S/c1-6-8(11(15)16-3)7(2)14-9(13-6)10-12-4-5-17-10/h4-6H,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyZBVCXZCVEVTCSK-LURJTMIESA-N
XLogP1.33
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 149473499) is methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(c2nccs2)=N[C@H]1C.
What is the InChIKey of methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZBVCXZCVEVTCSK-LURJTMIESA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-6-8(11(15)16-3)7(2)14-9(13-6)10-12-4-5-17-10/h4-6H,1-3H3,(H,13,14)/t6-/m0/s1.
What are the key properties of methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 149473499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).