5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one

C23H25Cl2N5O3 — CID 119099073

IUPAC5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one
SMILESCC(C)Oc1ccc(NC2=NC(N3CCCC3=O)NC(=O)N2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H25Cl2N5O3/c1-14(2)33-19-10-9-17(12-18(19)25)26-21-27-22(29-11-3-4-20(29)31)28-23(32)30(21)13-15-5-7-16(24)8-6-15/h5-10,12,14,22H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,32)
InChIKeyWDYJMLHJFWPJFQ-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.68
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one

5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one (PubChem CID 119099073) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one
PubChem CID119099073
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Name5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one
SMILESCC(C)Oc1ccc(NC2=NC(N3CCCC3=O)NC(=O)N2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H25Cl2N5O3/c1-14(2)33-19-10-9-17(12-18(19)25)26-21-27-22(29-11-3-4-20(29)31)28-23(32)30(21)13-15-5-7-16(24)8-6-15/h5-10,12,14,22H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,32)
InChIKeyWDYJMLHJFWPJFQ-UHFFFAOYSA-N
XLogP4.68
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one (CID 119099073) is 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one is CC(C)Oc1ccc(NC2=NC(N3CCCC3=O)NC(=O)N2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one?
The InChIKey is WDYJMLHJFWPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-14(2)33-19-10-9-17(12-18(19)25)26-21-27-22(29-11-3-4-20(29)31)28-23(32)30(21)13-15-5-7-16(24)8-6-15/h5-10,12,14,22H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,32).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one?
5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one has a molecular weight of 490.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2-(2-oxopyrrolidin-1-yl)-1,2-dihydro-1,3,5-triazin-6-one is sourced from PubChem (CID 119099073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).