ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate

C22H27ClN4O4 — CID 58257592

IUPACethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccccc3Cl)CC2)nc(C)c1O
InChIInChI=1S/C22H27ClN4O4/c1-3-31-19(28)13-24-22(30)20-21(29)14(2)25-18(26-20)12-15-8-10-27(11-9-15)17-7-5-4-6-16(17)23/h4-7,15,29H,3,8-13H2,1-2H3,(H,24,30)
InChIKeyUHRSDUCQCADFBF-UHFFFAOYSA-N
MW446.94 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate

ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate (PubChem CID 58257592) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
PubChem CID58257592
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Nameethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccccc3Cl)CC2)nc(C)c1O
InChIInChI=1S/C22H27ClN4O4/c1-3-31-19(28)13-24-22(30)20-21(29)14(2)25-18(26-20)12-15-8-10-27(11-9-15)17-7-5-4-6-16(17)23/h4-7,15,29H,3,8-13H2,1-2H3,(H,24,30)
InChIKeyUHRSDUCQCADFBF-UHFFFAOYSA-N
XLogP2.90
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate with MolForge

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Related Compounds

N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-5-methoxy-2,6-dimethylpyrimidine-4-carboxamide;hydrochloride
CID 52944291
2-[[2-[(4-Chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 177377320
2-[[5-Hydroxy-6-methyl-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 44476669
2-[[2-[[1-(4-Fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 44476670
2-[[2-[[1-(4-Benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 44476870
2-[[2-[[1-[4-[(4-Fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 53238937
2-[[2-[[1-(3-Fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257488
Ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
CID 58257496
2-[[2-[[1-(2-Fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257509
2-[[5-Hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257595
2-[[2-[[1-(4-Fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257657
Ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]amino]acetate
CID 58257671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate (CID 58257592) is ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccccc3Cl)CC2)nc(C)c1O.
What is the InChIKey of ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
The InChIKey is UHRSDUCQCADFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-3-31-19(28)13-24-22(30)20-21(29)14(2)25-18(26-20)12-15-8-10-27(11-9-15)17-7-5-4-6-16(17)23/h4-7,15,29H,3,8-13H2,1-2H3,(H,24,30).
What are the key properties of ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate has a molecular weight of 446.94 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 58257592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).