1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione

C26H30Cl2N4O5 — CID 58578675

IUPAC1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCOC3CCCCO3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C26H30Cl2N4O5/c1-17(2)37-22-11-10-20(15-21(22)28)29-24-30-25(33)31(12-14-36-23-5-3-4-13-35-23)26(34)32(24)16-18-6-8-19(27)9-7-18/h6-11,15,17,23H,3-5,12-14,16H2,1-2H3,(H,29,30,33)
InChIKeyHYEDLAYHBGAJBN-UHFFFAOYSA-N
MW549.46 g/mol
LogP4.83
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione (PubChem CID 58578675) has the molecular formula C26H30Cl2N4O5 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione
PubChem CID58578675
Molecular FormulaC26H30Cl2N4O5
Molecular Weight549.46 g/mol
Exact Mass548.16
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCOC3CCCCO3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C26H30Cl2N4O5/c1-17(2)37-22-11-10-20(15-21(22)28)29-24-30-25(33)31(12-14-36-23-5-3-4-13-35-23)26(34)32(24)16-18-6-8-19(27)9-7-18/h6-11,15,17,23H,3-5,12-14,16H2,1-2H3,(H,29,30,33)
InChIKeyHYEDLAYHBGAJBN-UHFFFAOYSA-N
XLogP4.83
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione (CID 58578675) is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(CCOC3CCCCO3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione?
The InChIKey is HYEDLAYHBGAJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O5/c1-17(2)37-22-11-10-20(15-21(22)28)29-24-30-25(33)31(12-14-36-23-5-3-4-13-35-23)26(34)32(24)16-18-6-8-19(27)9-7-18/h6-11,15,17,23H,3-5,12-14,16H2,1-2H3,(H,29,30,33).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione has a molecular weight of 549.46 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).