4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid

C19H26F2N4O4S — CID 144847248

IUPAC4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C1=C(CN(CC(C)CC(=O)O)CC(C)(F)F)NC(c2nccs2)=NC1
InChIInChI=1S/C19H26F2N4O4S/c1-4-29-18(28)13-8-23-16(17-22-5-6-30-17)24-14(13)10-25(11-19(3,20)21)9-12(2)7-15(26)27/h5-6,12H,4,7-11H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyZZEYCIHYKHGANT-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.38
Rot. Bonds11

About 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid

4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid (PubChem CID 144847248) has the molecular formula C19H26F2N4O4S and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
PubChem CID144847248
Molecular FormulaC19H26F2N4O4S
Molecular Weight444.50 g/mol
Exact Mass444.16
IUPAC Name4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C1=C(CN(CC(C)CC(=O)O)CC(C)(F)F)NC(c2nccs2)=NC1
InChIInChI=1S/C19H26F2N4O4S/c1-4-29-18(28)13-8-23-16(17-22-5-6-30-17)24-14(13)10-25(11-19(3,20)21)9-12(2)7-15(26)27/h5-6,12H,4,7-11H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyZZEYCIHYKHGANT-UHFFFAOYSA-N
XLogP2.38
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
CID 118409703
1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 123626015
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
CID 139302831
Ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139302843
2-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3,5,5-tetrafluoropiperidin-4-yl]oxyacetic acid
CID 139302847
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
CID 139302905
2-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid
CID 139303175
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid
CID 139303204
Ethyl 6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350473
Ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350477
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
CID 142350496
Ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350522

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid (CID 144847248) is 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid is CCOC(=O)C1=C(CN(CC(C)CC(=O)O)CC(C)(F)F)NC(c2nccs2)=NC1.
What is the InChIKey of 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
The InChIKey is ZZEYCIHYKHGANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O4S/c1-4-29-18(28)13-8-23-16(17-22-5-6-30-17)24-14(13)10-25(11-19(3,20)21)9-12(2)7-15(26)27/h5-6,12H,4,7-11H2,1-3H3,(H,23,24)(H,26,27).
What are the key properties of 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid has a molecular weight of 444.50 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 144847248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).