2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane

C21H21Cl2N5O4 — CID 163293631

IUPAC2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane
SMILESC.CC(=O)C1(c2cc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cnc2C)CC1
InChIInChI=1S/C20H17Cl2N5O4.CH4/c1-9-13(20(3-4-20)10(2)28)7-12(8-24-9)31-16-14(21)5-11(6-15(16)22)27-19(30)25-18(29)17(23)26-27;/h5-8H,3-4H2,1-2H3,(H2,23,26)(H,25,29,30);1H4
InChIKeyBZJPAULWRDSOPO-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.56
Rot. Bonds5

About 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane

2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane (PubChem CID 163293631) has the molecular formula C21H21Cl2N5O4 and a molecular weight of 478.34 g/mol. Its IUPAC name is 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane.

Molecular Properties

Compound Name2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane
PubChem CID163293631
Molecular FormulaC21H21Cl2N5O4
Molecular Weight478.34 g/mol
Exact Mass477.10
IUPAC Name2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane
SMILESC.CC(=O)C1(c2cc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cnc2C)CC1
InChIInChI=1S/C20H17Cl2N5O4.CH4/c1-9-13(20(3-4-20)10(2)28)7-12(8-24-9)31-16-14(21)5-11(6-15(16)22)27-19(30)25-18(29)17(23)26-27;/h5-8H,3-4H2,1-2H3,(H2,23,26)(H,25,29,30);1H4
InChIKeyBZJPAULWRDSOPO-UHFFFAOYSA-N
XLogP3.56
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane?
The IUPAC name of 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane (CID 163293631) is 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane.
What is the SMILES notation for 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane?
The canonical SMILES for 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane is C.CC(=O)C1(c2cc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cnc2C)CC1.
What is the InChIKey of 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane?
The InChIKey is BZJPAULWRDSOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O4.CH4/c1-9-13(20(3-4-20)10(2)28)7-12(8-24-9)31-16-14(21)5-11(6-15(16)22)27-19(30)25-18(29)17(23)26-27;/h5-8H,3-4H2,1-2H3,(H2,23,26)(H,25,29,30);1H4.
What are the key properties of 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane?
2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane has a molecular weight of 478.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(1-acetylcyclopropyl)-6-methyl-3-pyridinyl]oxy]-3,5-dichlorophenyl]-6-amino-1,2,4-triazine-3,5-dione;methane is sourced from PubChem (CID 163293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).