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

C16H21FN4O2S — CID 167108124

IUPACethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(F)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H21FN4O2S/c1-2-23-16(22)12-9-19-14(15-18-5-8-24-15)20-13(12)10-21-6-3-11(17)4-7-21/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,19,20)
InChIKeyXVKLGCBUNSGTCU-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.74
Rot. Bonds5

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

ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167108124) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167108124
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC Nameethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(F)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H21FN4O2S/c1-2-23-16(22)12-9-19-14(15-18-5-8-24-15)20-13(12)10-21-6-3-11(17)4-7-21/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,19,20)
InChIKeyXVKLGCBUNSGTCU-UHFFFAOYSA-N
XLogP1.74
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(4-fluoropiperidin-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-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167108124) is ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(F)CC2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XVKLGCBUNSGTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-2-23-16(22)12-9-19-14(15-18-5-8-24-15)20-13(12)10-21-6-3-11(17)4-7-21/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167108124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).