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

C21H25Cl2N5O3 — CID 76821064

IUPAC6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)nc2)cc1Cl
InChIInChI=1S/C21H25Cl2N5O3/c1-12(2)28-20(29)26-19(25-15-6-7-17(16(22)9-15)31-13(3)4)27(21(28)30)11-14-5-8-18(23)24-10-14/h5-10,12-13,19,25H,11H2,1-4H3,(H,26,29)
InChIKeyGNHCVBDCPWAYTM-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.93
Rot. Bonds7

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

6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 76821064) has the molecular formula C21H25Cl2N5O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID76821064
Molecular FormulaC21H25Cl2N5O3
Molecular Weight466.37 g/mol
Exact Mass465.13
IUPAC Name6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)nc2)cc1Cl
InChIInChI=1S/C21H25Cl2N5O3/c1-12(2)28-20(29)26-19(25-15-6-7-17(16(22)9-15)31-13(3)4)27(21(28)30)11-14-5-8-18(23)24-10-14/h5-10,12-13,19,25H,11H2,1-4H3,(H,26,29)
InChIKeyGNHCVBDCPWAYTM-UHFFFAOYSA-N
XLogP4.93
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 76821064) is 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is CC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)nc2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is GNHCVBDCPWAYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3/c1-12(2)28-20(29)26-19(25-15-6-7-17(16(22)9-15)31-13(3)4)27(21(28)30)11-14-5-8-18(23)24-10-14/h5-10,12-13,19,25H,11H2,1-4H3,(H,26,29).
What are the key properties of 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 466.37 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-propan-2-yloxyanilino)-1-[(6-chloro-3-pyridinyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).