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

C20H22Cl2N4O4 — CID 58257727

IUPAC2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(Cl)c(Cl)c3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H22Cl2N4O4/c1-11-19(29)18(20(30)23-10-17(27)28)25-16(24-11)8-12-4-6-26(7-5-12)13-2-3-14(21)15(22)9-13/h2-3,9,12,29H,4-8,10H2,1H3,(H,23,30)(H,27,28)
InChIKeySFUVUBKZFHTZTA-UHFFFAOYSA-N
MW453.33 g/mol
LogP3.07
Rot. Bonds6

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

2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257727) has the molecular formula C20H22Cl2N4O4 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257727
Molecular FormulaC20H22Cl2N4O4
Molecular Weight453.33 g/mol
Exact Mass452.10
IUPAC Name2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(Cl)c(Cl)c3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H22Cl2N4O4/c1-11-19(29)18(20(30)23-10-17(27)28)25-16(24-11)8-12-4-6-26(7-5-12)13-2-3-14(21)15(22)9-13/h2-3,9,12,29H,4-8,10H2,1H3,(H,23,30)(H,27,28)
InChIKeySFUVUBKZFHTZTA-UHFFFAOYSA-N
XLogP3.07
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid with MolForge

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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-[[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-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257563
2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257749
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
2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257602
ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
CID 58257592
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-[[(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-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
5-hydroxy-2-[[1-[4-[(3-hydroxy-1,2-dihydropyridin-5-yl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carboxamide
CID 70965908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257727) is 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccc(Cl)c(Cl)c3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is SFUVUBKZFHTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O4/c1-11-19(29)18(20(30)23-10-17(27)28)25-16(24-11)8-12-4-6-26(7-5-12)13-2-3-14(21)15(22)9-13/h2-3,9,12,29H,4-8,10H2,1H3,(H,23,30)(H,27,28).
What are the key properties of 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 453.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).