methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C14H16F2N4O2S — CID 144847224

IUPACmethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C14H16F2N4O2S/c1-22-13(21)9-6-18-11(12-17-3-5-23-12)19-10(9)7-20-4-2-14(15,16)8-20/h3,5H,2,4,6-8H2,1H3,(H,18,19)
InChIKeyVBVSYFRUHIGHEV-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.26
Rot. Bonds4

About methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 144847224) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID144847224
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Namemethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C14H16F2N4O2S/c1-22-13(21)9-6-18-11(12-17-3-5-23-12)19-10(9)7-20-4-2-14(15,16)8-20/h3,5H,2,4,6-8H2,1H3,(H,18,19)
InChIKeyVBVSYFRUHIGHEV-UHFFFAOYSA-N
XLogP1.26
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 144847224) is methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VBVSYFRUHIGHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-22-13(21)9-6-18-11(12-17-3-5-23-12)19-10(9)7-20-4-2-14(15,16)8-20/h3,5H,2,4,6-8H2,1H3,(H,18,19).
What are the key properties of methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 144847224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).