2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid

C19H25FN4O5S — CID 142350412

IUPAC2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)CC(COCC(=O)O)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C19H25FN4O5S/c1-2-29-19(27)14-6-22-17(18-21-3-4-30-18)23-15(14)9-24-7-12(5-13(20)8-24)10-28-11-16(25)26/h3-4,12-13H,2,5-11H2,1H3,(H,22,23)(H,25,26)
InChIKeyCXEDVTNVMNESPP-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.07
Rot. Bonds9

About 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid (PubChem CID 142350412) has the molecular formula C19H25FN4O5S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
PubChem CID142350412
Molecular FormulaC19H25FN4O5S
Molecular Weight440.50 g/mol
Exact Mass440.15
IUPAC Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)CC(COCC(=O)O)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C19H25FN4O5S/c1-2-29-19(27)14-6-22-17(18-21-3-4-30-18)23-15(14)9-24-7-12(5-13(20)8-24)10-28-11-16(25)26/h3-4,12-13H,2,5-11H2,1H3,(H,22,23)(H,25,26)
InChIKeyCXEDVTNVMNESPP-UHFFFAOYSA-N
XLogP1.07
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
CID 139341650
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350432
2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methyl-methylamino]acetic acid
CID 153412206
ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350455
ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167108083
3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid
CID 167180428
2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid
CID 134534032
3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid
CID 155421107
3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbothioyl]-ethylamino]-2,2-dimethylpropanoic acid
CID 154953766
2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid
CID 154953770
ethyl 6-[[2-(2,2-dimethyl-3-oxopropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155375303

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid (CID 142350412) is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid is CCOC(=O)C1=C(CN2CC(F)CC(COCC(=O)O)C2)NC(c2nccs2)=NC1.
What is the InChIKey of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid?
The InChIKey is CXEDVTNVMNESPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O5S/c1-2-29-19(27)14-6-22-17(18-21-3-4-30-18)23-15(14)9-24-7-12(5-13(20)8-24)10-28-11-16(25)26/h3-4,12-13H,2,5-11H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid?
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid has a molecular weight of 440.50 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid is sourced from PubChem (CID 142350412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).