ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate

C26H34F2N4O4 — CID 58257671

IUPACethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(F)F)c1O
InChIInChI=1S/C26H34F2N4O4/c1-5-36-20(33)15-29-25(35)22-23(34)21(24(27)28)30-19(31-22)14-16-10-12-32(13-11-16)18-8-6-17(7-9-18)26(2,3)4/h6-9,16,24,34H,5,10-15H2,1-4H3,(H,29,35)
InChIKeyIUSGQZBSLAUFDP-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.17
Rot. Bonds8

About ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate

ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate (PubChem CID 58257671) has the molecular formula C26H34F2N4O4 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate
PubChem CID58257671
Molecular FormulaC26H34F2N4O4
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Nameethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(F)F)c1O
InChIInChI=1S/C26H34F2N4O4/c1-5-36-20(33)15-29-25(35)22-23(34)21(24(27)28)30-19(31-22)14-16-10-12-32(13-11-16)18-8-6-17(7-9-18)26(2,3)4/h6-9,16,24,34H,5,10-15H2,1-4H3,(H,29,35)
InChIKeyIUSGQZBSLAUFDP-UHFFFAOYSA-N
XLogP4.17
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate with MolForge

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Related Compounds

2-[[5-Hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 140195882
2-[[5-hydroxy-2-[[1-[4-[4-[(2S)-2-hydroxypropyl]phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 68195340
2-[[6-[2-(4-Fluorophenyl)ethyl]-5-hydroxy-2-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 53495938
(2S)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 140195923
2-[[5-Hydroxy-6-methyl-2-[(3-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 140195941
2-[[6-Ethyl-5-hydroxy-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 140195956
2-[[2-[(4-Tert-butylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 140195968
2-[[5-Hydroxy-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 140195988
2-[[6-(Difluoromethyl)-5-hydroxy-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 140196035
2-[[5-Hydroxy-6-methyl-2-[(2-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 177377319
(2R)-2-[[5-hydroxy-6-methyl-2-[(4-phenylphenyl)methyl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 177377326
2-[[5-Hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 177377327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate (CID 58257671) is ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(F)F)c1O.
What is the InChIKey of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate?
The InChIKey is IUSGQZBSLAUFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O4/c1-5-36-20(33)15-29-25(35)22-23(34)21(24(27)28)30-19(31-22)14-16-10-12-32(13-11-16)18-8-6-17(7-9-18)26(2,3)4/h6-9,16,24,34H,5,10-15H2,1-4H3,(H,29,35).
What are the key properties of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate?
ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate has a molecular weight of 504.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 58257671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).