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

C17H22F2N4O2S — CID 155028593

IUPACethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2CC)NC(c2nccs2)=NC1
InChIInChI=1S/C17H22F2N4O2S/c1-3-11-7-17(18,19)10-23(11)9-13-12(16(24)25-4-2)8-21-14(22-13)15-20-5-6-26-15/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22)
InChIKeyHAGKUQHOOXPVCG-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.43
Rot. Bonds6

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

ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155028593) has the molecular formula C17H22F2N4O2S and a molecular weight of 384.45 g/mol. Its IUPAC name is ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID155028593
Molecular FormulaC17H22F2N4O2S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Nameethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2CC)NC(c2nccs2)=NC1
InChIInChI=1S/C17H22F2N4O2S/c1-3-11-7-17(18,19)10-23(11)9-13-12(16(24)25-4-2)8-21-14(22-13)15-20-5-6-26-15/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22)
InChIKeyHAGKUQHOOXPVCG-UHFFFAOYSA-N
XLogP2.43
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 155028593) is ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)CC2CC)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HAGKUQHOOXPVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2S/c1-3-11-7-17(18,19)10-23(11)9-13-12(16(24)25-4-2)8-21-14(22-13)15-20-5-6-26-15/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22).
What are the key properties of ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-ethyl-4,4-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155028593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).