3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid

C23H23Cl2N3O5 — CID 162668877

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2cc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H23Cl2N3O5/c1-14(2)33-19-8-7-17(11-18(19)25)26-20-12-21(29)27(10-9-22(30)31)23(32)28(20)13-15-3-5-16(24)6-4-15/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,30,31)
InChIKeyHPNBQEPLOMTGNM-UHFFFAOYSA-N
MW492.36 g/mol
LogP4.37
Rot. Bonds9

About 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid

3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid (PubChem CID 162668877) has the molecular formula C23H23Cl2N3O5 and a molecular weight of 492.36 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid
PubChem CID162668877
Molecular FormulaC23H23Cl2N3O5
Molecular Weight492.36 g/mol
Exact Mass491.10
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2cc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H23Cl2N3O5/c1-14(2)33-19-8-7-17(11-18(19)25)26-20-12-21(29)27(10-9-22(30)31)23(32)28(20)13-15-3-5-16(24)6-4-15/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,30,31)
InChIKeyHPNBQEPLOMTGNM-UHFFFAOYSA-N
XLogP4.37
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione
CID 161060182
5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 130278616
2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid
CID 67994680
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione
CID 130267669
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxybutanoic acid
CID 118945309
(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid
CID 58578893
ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate
CID 67994490
N-(2-aminoethyl)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanamide
CID 129287653
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 118945023
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[5-(oxan-4-yl)-2-oxopentyl]-1,3,5-triazine-2,4-dione
CID 158408142

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid (CID 162668877) is 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid is CC(C)Oc1ccc(Nc2cc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid?
The InChIKey is HPNBQEPLOMTGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5/c1-14(2)33-19-8-7-17(11-18(19)25)26-20-12-21(29)27(10-9-22(30)31)23(32)28(20)13-15-3-5-16(24)6-4-15/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid?
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid has a molecular weight of 492.36 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 162668877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).