6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H20ClN5O4 — CID 45278578

IUPAC6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H20ClN5O4/c1-21(2,29)11-31-17-5-4-15(7-18(17)30-3)26-12-25-27-10-13(6-16(27)20(26)28)19-23-8-14(22)9-24-19/h4-10,12,29H,11H2,1-3H3
InChIKeyVPDYEZOCBRNOPR-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.75
Rot. Bonds6

About 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45278578) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45278578
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H20ClN5O4/c1-21(2,29)11-31-17-5-4-15(7-18(17)30-3)26-12-25-27-10-13(6-16(27)20(26)28)19-23-8-14(22)9-24-19/h4-10,12,29H,11H2,1-3H3
InChIKeyVPDYEZOCBRNOPR-UHFFFAOYSA-N
XLogP2.75
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45278578) is 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is VPDYEZOCBRNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-21(2,29)11-31-17-5-4-15(7-18(17)30-3)26-12-25-27-10-13(6-16(27)20(26)28)19-23-8-14(22)9-24-19/h4-10,12,29H,11H2,1-3H3.
What are the key properties of 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 441.88 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45278578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).