2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C21H25ClN4O4 — CID 58257643

IUPAC2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1cc(Cl)ccc1N1CCC(Cc2nc(C)c(O)c(C(=O)NCC(=O)O)n2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-12-9-15(22)3-4-16(12)26-7-5-14(6-8-26)10-17-24-13(2)20(29)19(25-17)21(30)23-11-18(27)28/h3-4,9,14,29H,5-8,10-11H2,1-2H3,(H,23,30)(H,27,28)
InChIKeyWVIZZYWPVKFIQQ-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.73
Rot. Bonds6

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

2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257643) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257643
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1cc(Cl)ccc1N1CCC(Cc2nc(C)c(O)c(C(=O)NCC(=O)O)n2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-12-9-15(22)3-4-16(12)26-7-5-14(6-8-26)10-17-24-13(2)20(29)19(25-17)21(30)23-11-18(27)28/h3-4,9,14,29H,5-8,10-11H2,1-2H3,(H,23,30)(H,27,28)
InChIKeyWVIZZYWPVKFIQQ-UHFFFAOYSA-N
XLogP2.73
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257643) is 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1cc(Cl)ccc1N1CCC(Cc2nc(C)c(O)c(C(=O)NCC(=O)O)n2)CC1.
What is the InChIKey of 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is WVIZZYWPVKFIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-12-9-15(22)3-4-16(12)26-7-5-14(6-8-26)10-17-24-13(2)20(29)19(25-17)21(30)23-11-18(27)28/h3-4,9,14,29H,5-8,10-11H2,1-2H3,(H,23,30)(H,27,28).
What are the key properties of 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 432.91 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(4-chloro-2-methylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).