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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).