2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C30H36N4O6 — CID 52932507

IUPAC2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCOCC(O)Cc1ccc(-c2ccc(N3CCC(Cc4nc(C)c(O)c(C(=O)NCC(=O)O)n4)CC3)cc2)cc1
InChIInChI=1S/C30H36N4O6/c1-19-29(38)28(30(39)31-17-27(36)37)33-26(32-19)16-21-11-13-34(14-12-21)24-9-7-23(8-10-24)22-5-3-20(4-6-22)15-25(35)18-40-2/h3-10,21,25,35,38H,11-18H2,1-2H3,(H,31,39)(H,36,37)
InChIKeyZLBLAFJBTRWZGK-UHFFFAOYSA-N
MW548.64 g/mol
LogP2.98
Rot. Bonds11

About 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 52932507) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID52932507
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Name2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCOCC(O)Cc1ccc(-c2ccc(N3CCC(Cc4nc(C)c(O)c(C(=O)NCC(=O)O)n4)CC3)cc2)cc1
InChIInChI=1S/C30H36N4O6/c1-19-29(38)28(30(39)31-17-27(36)37)33-26(32-19)16-21-11-13-34(14-12-21)24-9-7-23(8-10-24)22-5-3-20(4-6-22)15-25(35)18-40-2/h3-10,21,25,35,38H,11-18H2,1-2H3,(H,31,39)(H,36,37)
InChIKeyZLBLAFJBTRWZGK-UHFFFAOYSA-N
XLogP2.98
TPSA145.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-hydroxy-2-[[1-[4-[(5-hydroxy-3-pyridinyl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257529
2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257727
2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257468
2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 71767881
2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257749
2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257563
2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257680
2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257602
2-[[5-hydroxy-6-methyl-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carbonyl]amino]butanoic acid
CID 67155872
5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid
CID 153136721
ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
CID 58257592
4-(methoxymethyl)-6-methyl-2-[[1-(4-propylphenyl)piperidin-4-yl]methyl]pyrimidin-5-ol
CID 70965890

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 52932507) is 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid is COCC(O)Cc1ccc(-c2ccc(N3CCC(Cc4nc(C)c(O)c(C(=O)NCC(=O)O)n4)CC3)cc2)cc1.
What is the InChIKey of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is ZLBLAFJBTRWZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-19-29(38)28(30(39)31-17-27(36)37)33-26(32-19)16-21-11-13-34(14-12-21)24-9-7-23(8-10-24)22-5-3-20(4-6-22)15-25(35)18-40-2/h3-10,21,25,35,38H,11-18H2,1-2H3,(H,31,39)(H,36,37).
What are the key properties of 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 52932507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).