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

C29H34Cl2N4O5 — CID 158408142

IUPAC1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[5-(oxan-4-yl)-2-oxopentyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)CCCC3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C29H34Cl2N4O5/c1-19(2)40-26-11-10-23(16-25(26)31)32-27-33-28(37)35(18-24(36)5-3-4-20-12-14-39-15-13-20)29(38)34(27)17-21-6-8-22(30)9-7-21/h6-11,16,19-20H,3-5,12-15,17-18H2,1-2H3,(H,32,33,37)
InChIKeyGYYMZSXZJWGSOG-UHFFFAOYSA-N
MW589.52 g/mol
LogP5.46
Rot. Bonds12

About 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

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 (PubChem CID 158408142) has the molecular formula C29H34Cl2N4O5 and a molecular weight of 589.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[5-(oxan-4-yl)-2-oxopentyl]-1,3,5-triazine-2,4-dione
PubChem CID158408142
Molecular FormulaC29H34Cl2N4O5
Molecular Weight589.52 g/mol
Exact Mass588.19
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[5-(oxan-4-yl)-2-oxopentyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)CCCC3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C29H34Cl2N4O5/c1-19(2)40-26-11-10-23(16-25(26)31)32-27-33-28(37)35(18-24(36)5-3-4-20-12-14-39-15-13-20)29(38)34(27)17-21-6-8-22(30)9-7-21/h6-11,16,19-20H,3-5,12-15,17-18H2,1-2H3,(H,32,33,37)
InChIKeyGYYMZSXZJWGSOG-UHFFFAOYSA-N
XLogP5.46
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 55.46
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-[5-(oxan-4-yl)-2-oxopentyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)CCCC3CCOCC3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is GYYMZSXZJWGSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O5/c1-19(2)40-26-11-10-23(16-25(26)31)32-27-33-28(37)35(18-24(36)5-3-4-20-12-14-39-15-13-20)29(38)34(27)17-21-6-8-22(30)9-7-21/h6-11,16,19-20H,3-5,12-15,17-18H2,1-2H3,(H,32,33,37).
What are the key properties of 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?
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 has a molecular weight of 589.52 g/mol, XLogP of 5.46, 12 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-[5-(oxan-4-yl)-2-oxopentyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 158408142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).