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

C13H16F2N4O2S — CID 167215129

IUPACethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCC(F)F)NC(c2nccs2)=NC1
InChIInChI=1S/C13H16F2N4O2S/c1-2-21-13(20)8-5-18-11(12-17-3-4-22-12)19-9(8)6-16-7-10(14)15/h3-4,10,16H,2,5-7H2,1H3,(H,18,19)
InChIKeyHDTZTPXOJSNTAA-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.16
Rot. Bonds7

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

ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167215129) has the molecular formula C13H16F2N4O2S and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167215129
Molecular FormulaC13H16F2N4O2S
Molecular Weight330.36 g/mol
Exact Mass330.10
IUPAC Nameethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCC(F)F)NC(c2nccs2)=NC1
InChIInChI=1S/C13H16F2N4O2S/c1-2-21-13(20)8-5-18-11(12-17-3-4-22-12)19-9(8)6-16-7-10(14)15/h3-4,10,16H,2,5-7H2,1H3,(H,18,19)
InChIKeyHDTZTPXOJSNTAA-UHFFFAOYSA-N
XLogP1.16
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167215129) is ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCC(F)F)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HDTZTPXOJSNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2S/c1-2-21-13(20)8-5-18-11(12-17-3-4-22-12)19-9(8)6-16-7-10(14)15/h3-4,10,16H,2,5-7H2,1H3,(H,18,19).
What are the key properties of ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,2-difluoroethylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167215129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).