3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one

C22H23N5O4 — CID 118733662

IUPAC3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one
SMILESCOc1cc2nc(C)n(-c3ccccc3Cn3cc(CCO)nn3)c(=O)c2cc1OC
InChIInChI=1S/C22H23N5O4/c1-14-23-18-11-21(31-3)20(30-2)10-17(18)22(29)27(14)19-7-5-4-6-15(19)12-26-13-16(8-9-28)24-25-26/h4-7,10-11,13,28H,8-9,12H2,1-3H3
InChIKeyYZBXEUAFIDJYSB-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.89
Rot. Bonds7

About 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one

3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one (PubChem CID 118733662) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one
PubChem CID118733662
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one
SMILESCOc1cc2nc(C)n(-c3ccccc3Cn3cc(CCO)nn3)c(=O)c2cc1OC
InChIInChI=1S/C22H23N5O4/c1-14-23-18-11-21(31-3)20(30-2)10-17(18)22(29)27(14)19-7-5-4-6-15(19)12-26-13-16(8-9-28)24-25-26/h4-7,10-11,13,28H,8-9,12H2,1-3H3
InChIKeyYZBXEUAFIDJYSB-UHFFFAOYSA-N
XLogP1.89
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one?
The IUPAC name of 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one (CID 118733662) is 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one?
The canonical SMILES for 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one is COc1cc2nc(C)n(-c3ccccc3Cn3cc(CCO)nn3)c(=O)c2cc1OC.
What is the InChIKey of 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one?
The InChIKey is YZBXEUAFIDJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-14-23-18-11-21(31-3)20(30-2)10-17(18)22(29)27(14)19-7-5-4-6-15(19)12-26-13-16(8-9-28)24-25-26/h4-7,10-11,13,28H,8-9,12H2,1-3H3.
What are the key properties of 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one?
3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one has a molecular weight of 421.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]-6,7-dimethoxy-2-methylquinazolin-4-one is sourced from PubChem (CID 118733662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).