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

C15H18F2N4O2S — CID 144847216

IUPACethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C15H18F2N4O2S/c1-2-23-14(22)10-7-19-12(13-18-4-6-24-13)20-11(10)8-21-5-3-15(16,17)9-21/h4,6H,2-3,5,7-9H2,1H3,(H,19,20)
InChIKeyZARBEVZVDYYQIP-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.65
Rot. Bonds5

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

ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 144847216) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID144847216
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC Nameethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C15H18F2N4O2S/c1-2-23-14(22)10-7-19-12(13-18-4-6-24-13)20-11(10)8-21-5-3-15(16,17)9-21/h4,6H,2-3,5,7-9H2,1H3,(H,19,20)
InChIKeyZARBEVZVDYYQIP-UHFFFAOYSA-N
XLogP1.65
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 144847216) is ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZARBEVZVDYYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-2-23-14(22)10-7-19-12(13-18-4-6-24-13)20-11(10)8-21-5-3-15(16,17)9-21/h4,6H,2-3,5,7-9H2,1H3,(H,19,20).
What are the key properties of ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 1.65, 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-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 144847216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).