2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid

C20H22ClN3O5 — CID 135652521

IUPAC2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(C/N=C/c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)CCCCC1
InChIInChI=1S/C20H22ClN3O5/c21-13-4-6-14(7-5-13)24-18(28)15(17(27)23-19(24)29)11-22-12-20(10-16(25)26)8-2-1-3-9-20/h4-7,11,28H,1-3,8-10,12H2,(H,25,26)(H,23,27,29)/b22-11+
InChIKeyOUXLBVXJDPIWJG-SSDVNMTOSA-N
MW419.87 g/mol
LogP2.73
Rot. Bonds6

About 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid

2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid (PubChem CID 135652521) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid
PubChem CID135652521
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(C/N=C/c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)CCCCC1
InChIInChI=1S/C20H22ClN3O5/c21-13-4-6-14(7-5-13)24-18(28)15(17(27)23-19(24)29)11-22-12-20(10-16(25)26)8-2-1-3-9-20/h4-7,11,28H,1-3,8-10,12H2,(H,25,26)(H,23,27,29)/b22-11+
InChIKeyOUXLBVXJDPIWJG-SSDVNMTOSA-N
XLogP2.73
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid (CID 135652521) is 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(C/N=C/c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)CCCCC1.
What is the InChIKey of 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid?
The InChIKey is OUXLBVXJDPIWJG-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c21-13-4-6-14(7-5-13)24-18(28)15(17(27)23-19(24)29)11-22-12-20(10-16(25)26)8-2-1-3-9-20/h4-7,11,28H,1-3,8-10,12H2,(H,25,26)(H,23,27,29)/b22-11+.
What are the key properties of 2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid?
2-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid has a molecular weight of 419.87 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-[1-[[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 135652521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).