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

C16H20F2N4O2S — CID 142350522

IUPACethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H20F2N4O2S/c1-2-24-15(23)11-8-20-13(14-19-5-7-25-14)21-12(11)9-22-6-3-4-16(17,18)10-22/h5,7H,2-4,6,8-10H2,1H3,(H,20,21)
InChIKeyNCOCVYKHYOUKFI-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.04
Rot. Bonds5

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

ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350522) has the molecular formula C16H20F2N4O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142350522
Molecular FormulaC16H20F2N4O2S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Nameethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H20F2N4O2S/c1-2-24-15(23)11-8-20-13(14-19-5-7-25-14)21-12(11)9-22-6-3-4-16(17,18)10-22/h5,7H,2-4,6,8-10H2,1H3,(H,20,21)
InChIKeyNCOCVYKHYOUKFI-UHFFFAOYSA-N
XLogP2.04
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350522) is ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NCOCVYKHYOUKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O2S/c1-2-24-15(23)11-8-20-13(14-19-5-7-25-14)21-12(11)9-22-6-3-4-16(17,18)10-22/h5,7H,2-4,6,8-10H2,1H3,(H,20,21).
What are the key properties of ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).