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

C20H28FN5O4S — CID 139302831

IUPAC2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
SMILESCCOC(=O)C1=C(CN2CCC(CN(C)CC(=O)O)C(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C20H28FN5O4S/c1-3-30-20(29)14-8-23-18(19-22-5-7-31-19)24-16(14)11-26-6-4-13(15(21)10-26)9-25(2)12-17(27)28/h5,7,13,15H,3-4,6,8-12H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyPMMNTYCNZUWUQO-UHFFFAOYSA-N
MW453.54 g/mol
LogP0.99
Rot. Bonds9

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

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid (PubChem CID 139302831) has the molecular formula C20H28FN5O4S and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
PubChem CID139302831
Molecular FormulaC20H28FN5O4S
Molecular Weight453.54 g/mol
Exact Mass453.18
IUPAC Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
SMILESCCOC(=O)C1=C(CN2CCC(CN(C)CC(=O)O)C(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C20H28FN5O4S/c1-3-30-20(29)14-8-23-18(19-22-5-7-31-19)24-16(14)11-26-6-4-13(15(21)10-26)9-25(2)12-17(27)28/h5,7,13,15H,3-4,6,8-12H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyPMMNTYCNZUWUQO-UHFFFAOYSA-N
XLogP0.99
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid?
The IUPAC name of 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) is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid is CCOC(=O)C1=C(CN2CCC(CN(C)CC(=O)O)C(F)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]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid?
The InChIKey is PMMNTYCNZUWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O4S/c1-3-30-20(29)14-8-23-18(19-22-5-7-31-19)24-16(14)11-26-6-4-13(15(21)10-26)9-25(2)12-17(27)28/h5,7,13,15H,3-4,6,8-12H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid?
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 0.99, 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]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 139302831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).