6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione

C21H22ClN5O3 — CID 163293535

IUPAC6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione
SMILESC=C1NC=C(Oc2c(C)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)C=C1C1CCCC1
InChIInChI=1S/C21H22ClN5O3/c1-11-7-14(27-21(29)25-20(28)19(23)26-27)8-17(22)18(11)30-15-9-16(12(2)24-10-15)13-5-3-4-6-13/h7-10,13,24H,2-6H2,1H3,(H2,23,26)(H,25,28,29)
InChIKeyFQMBHCSWVKGUNE-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.92
Rot. Bonds4

About 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 163293535) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione
PubChem CID163293535
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione
SMILESC=C1NC=C(Oc2c(C)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)C=C1C1CCCC1
InChIInChI=1S/C21H22ClN5O3/c1-11-7-14(27-21(29)25-20(28)19(23)26-27)8-17(22)18(11)30-15-9-16(12(2)24-10-15)13-5-3-4-6-13/h7-10,13,24H,2-6H2,1H3,(H2,23,26)(H,25,28,29)
InChIKeyFQMBHCSWVKGUNE-UHFFFAOYSA-N
XLogP2.92
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione (CID 163293535) is 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione is C=C1NC=C(Oc2c(C)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)C=C1C1CCCC1.
What is the InChIKey of 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is FQMBHCSWVKGUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-11-7-14(27-21(29)25-20(28)19(23)26-27)8-17(22)18(11)30-15-9-16(12(2)24-10-15)13-5-3-4-6-13/h7-10,13,24H,2-6H2,1H3,(H2,23,26)(H,25,28,29).
What are the key properties of 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 427.89 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3-chloro-4-[(5-cyclopentyl-6-methylidene-1H-pyridin-3-yl)oxy]-5-methylphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 163293535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).