2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione

C24H26Cl2N4O3 — CID 167057626

IUPAC2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione
SMILESC=C1NC=C(Oc2c(Cl)cc(-n3nc(C(C)(C)CC)c(=O)[nH]c3=O)cc2Cl)C2=C1C(C)CC2
InChIInChI=1S/C24H26Cl2N4O3/c1-6-24(4,5)21-22(31)28-23(32)30(29-21)14-9-16(25)20(17(26)10-14)33-18-11-27-13(3)19-12(2)7-8-15(18)19/h9-12,27H,3,6-8H2,1-2,4-5H3,(H,28,31,32)
InChIKeyOMIXBKFVGQXIHX-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.98
Rot. Bonds5

About 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione (PubChem CID 167057626) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione
PubChem CID167057626
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Name2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione
SMILESC=C1NC=C(Oc2c(Cl)cc(-n3nc(C(C)(C)CC)c(=O)[nH]c3=O)cc2Cl)C2=C1C(C)CC2
InChIInChI=1S/C24H26Cl2N4O3/c1-6-24(4,5)21-22(31)28-23(32)30(29-21)14-9-16(25)20(17(26)10-14)33-18-11-27-13(3)19-12(2)7-8-15(18)19/h9-12,27H,3,6-8H2,1-2,4-5H3,(H,28,31,32)
InChIKeyOMIXBKFVGQXIHX-UHFFFAOYSA-N
XLogP4.98
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione (CID 167057626) is 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione is C=C1NC=C(Oc2c(Cl)cc(-n3nc(C(C)(C)CC)c(=O)[nH]c3=O)cc2Cl)C2=C1C(C)CC2.
What is the InChIKey of 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione?
The InChIKey is OMIXBKFVGQXIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3/c1-6-24(4,5)21-22(31)28-23(32)30(29-21)14-9-16(25)20(17(26)10-14)33-18-11-27-13(3)19-12(2)7-8-15(18)19/h9-12,27H,3,6-8H2,1-2,4-5H3,(H,28,31,32).
What are the key properties of 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione has a molecular weight of 489.40 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(7-methyl-1-methylidene-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)oxy]phenyl]-6-(2-methylbutan-2-yl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 167057626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).