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

C22H20ClN5O4 — CID 45278577

IUPAC6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(O)C1CC1
InChIInChI=1S/C22H20ClN5O4/c1-31-20-7-16(4-5-19(20)32-11-18(29)13-2-3-13)27-12-26-28-10-14(6-17(28)22(27)30)21-24-8-15(23)9-25-21/h4-10,12-13,18,29H,2-3,11H2,1H3
InChIKeyYJRQMEMJIWBDAJ-UHFFFAOYSA-N
MW453.89 g/mol
LogP2.75
Rot. Bonds7

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

6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45278577) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45278577
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(O)C1CC1
InChIInChI=1S/C22H20ClN5O4/c1-31-20-7-16(4-5-19(20)32-11-18(29)13-2-3-13)27-12-26-28-10-14(6-17(28)22(27)30)21-24-8-15(23)9-25-21/h4-10,12-13,18,29H,2-3,11H2,1H3
InChIKeyYJRQMEMJIWBDAJ-UHFFFAOYSA-N
XLogP2.75
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
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-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45278577) is 6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-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-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(O)C1CC1.
What is the InChIKey of 6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YJRQMEMJIWBDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-31-20-7-16(4-5-19(20)32-11-18(29)13-2-3-13)27-12-26-28-10-14(6-17(28)22(27)30)21-24-8-15(23)9-25-21/h4-10,12-13,18,29H,2-3,11H2,1H3.
What are the key properties of 6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(5-chloropyrimidin-2-yl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 453.89 g/mol, XLogP of 2.75, 7 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-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45278577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).