6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

C23H21ClN4O4 — CID 67389750

IUPAC6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCOc1cc(-n2cnc3ccc(-c4ccc(Cl)cn4)n3c2=O)ccc1OCC(O)C1CC1
InChIInChI=1S/C23H21ClN4O4/c1-31-21-10-16(5-8-20(21)32-12-19(29)14-2-3-14)27-13-26-22-9-7-18(28(22)23(27)30)17-6-4-15(24)11-25-17/h4-11,13-14,19,29H,2-3,12H2,1H3
InChIKeyIJDVDLCRASVHTJ-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.36
Rot. Bonds7

About 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 67389750) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID67389750
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCOc1cc(-n2cnc3ccc(-c4ccc(Cl)cn4)n3c2=O)ccc1OCC(O)C1CC1
InChIInChI=1S/C23H21ClN4O4/c1-31-21-10-16(5-8-20(21)32-12-19(29)14-2-3-14)27-13-26-22-9-7-18(28(22)23(27)30)17-6-4-15(24)11-25-17/h4-11,13-14,19,29H,2-3,12H2,1H3
InChIKeyIJDVDLCRASVHTJ-UHFFFAOYSA-N
XLogP3.36
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 67389750) is 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is COc1cc(-n2cnc3ccc(-c4ccc(Cl)cn4)n3c2=O)ccc1OCC(O)C1CC1.
What is the InChIKey of 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is IJDVDLCRASVHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-31-21-10-16(5-8-20(21)32-12-19(29)14-2-3-14)27-13-26-22-9-7-18(28(22)23(27)30)17-6-4-15(24)11-25-17/h4-11,13-14,19,29H,2-3,12H2,1H3.
What are the key properties of 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 452.90 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-pyridinyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 67389750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).