ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17F3N4O5 — CID 1258341

IUPACethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N4O5/c1-2-29-17(27)15-11(8-26-6-5-14(25-26)19(20,21)22)23-18(28)24-16(15)10-3-4-12-13(7-10)31-9-30-12/h3-7,16H,2,8-9H2,1H3,(H2,23,24,28)/t16-/m0/s1
InChIKeyGIOKBJPXFMUIML-INIZCTEOSA-N
MW438.36 g/mol
LogP2.50
Rot. Bonds5

About ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1258341) has the molecular formula C19H17F3N4O5 and a molecular weight of 438.36 g/mol. Its IUPAC name is ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1258341
Molecular FormulaC19H17F3N4O5
Molecular Weight438.36 g/mol
Exact Mass438.12
IUPAC Nameethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N4O5/c1-2-29-17(27)15-11(8-26-6-5-14(25-26)19(20,21)22)23-18(28)24-16(15)10-3-4-12-13(7-10)31-9-30-12/h3-7,16H,2,8-9H2,1H3,(H2,23,24,28)/t16-/m0/s1
InChIKeyGIOKBJPXFMUIML-INIZCTEOSA-N
XLogP2.50
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7220061
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7220063
ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7220057
ethyl 4-(1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916491
ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916916
ethyl 4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4259395
2,2,3,3,3-pentafluoropropyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099451
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4R)-4-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690212
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183876

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1258341) is ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GIOKBJPXFMUIML-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F3N4O5/c1-2-29-17(27)15-11(8-26-6-5-14(25-26)19(20,21)22)23-18(28)24-16(15)10-3-4-12-13(7-10)31-9-30-12/h3-7,16H,2,8-9H2,1H3,(H2,23,24,28)/t16-/m0/s1.
What are the key properties of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1258341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).