6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

C21H23Cl2N5O3 — CID 58578653

IUPAC6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cn2)cc1Cl
InChIInChI=1S/C21H23Cl2N5O3/c1-12(2)28-20(29)26-19(25-15-7-8-18(17(23)9-15)31-13(3)4)27(21(28)30)11-16-6-5-14(22)10-24-16/h5-10,12-13H,11H2,1-4H3,(H,25,26,29)
InChIKeyAVXMYJGDEUEZIL-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.27
Rot. Bonds7

About 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578653) has the molecular formula C21H23Cl2N5O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578653
Molecular FormulaC21H23Cl2N5O3
Molecular Weight464.35 g/mol
Exact Mass463.12
IUPAC Name6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cn2)cc1Cl
InChIInChI=1S/C21H23Cl2N5O3/c1-12(2)28-20(29)26-19(25-15-7-8-18(17(23)9-15)31-13(3)4)27(21(28)30)11-16-6-5-14(22)10-24-16/h5-10,12-13H,11H2,1-4H3,(H,25,26,29)
InChIKeyAVXMYJGDEUEZIL-UHFFFAOYSA-N
XLogP4.27
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578653) is 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cn2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is AVXMYJGDEUEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3/c1-12(2)28-20(29)26-19(25-15-7-8-18(17(23)9-15)31-13(3)4)27(21(28)30)11-16-6-5-14(22)10-24-16/h5-10,12-13H,11H2,1-4H3,(H,25,26,29).
What are the key properties of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 464.35 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(5-chloro-2-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).