3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile

C17H13N3O3 — CID 156870480

IUPAC3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile
SMILESCOc1ccc2nc(COc3cccc(C#N)c3)[nH]c(=O)c2c1
InChIInChI=1S/C17H13N3O3/c1-22-12-5-6-15-14(8-12)17(21)20-16(19-15)10-23-13-4-2-3-11(7-13)9-18/h2-8H,10H2,1H3,(H,19,20,21)
InChIKeyDODHCVMEPWJFIG-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.38
Rot. Bonds4

About 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile

3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile (PubChem CID 156870480) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile
PubChem CID156870480
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile
SMILESCOc1ccc2nc(COc3cccc(C#N)c3)[nH]c(=O)c2c1
InChIInChI=1S/C17H13N3O3/c1-22-12-5-6-15-14(8-12)17(21)20-16(19-15)10-23-13-4-2-3-11(7-13)9-18/h2-8H,10H2,1H3,(H,19,20,21)
InChIKeyDODHCVMEPWJFIG-UHFFFAOYSA-N
XLogP2.38
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methoxy-4-oxo-3H-quinazolin-2-yl)methyl acetate
CID 156870481
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
CID 144970383
6-methoxy-2-[(3-methylphenoxy)methyl]-1H-benzimidazole
CID 27408365
6-methoxy-2-methyl-3H-quinazolin-4-one
CID 135449497
3-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]benzonitrile
CID 84816265
2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
CID 156870415
3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
CID 174965315
2-(2,3-dihydroindol-1-ylmethyl)-6-methoxy-3H-quinazolin-4-one
CID 166771395
2-[(3-methoxyphenoxy)methyl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136857282
3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile
CID 136644893
2-(ethylamino)-6-methoxy-3H-quinazolin-4-one
CID 137287759

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile?
The IUPAC name of 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile (CID 156870480) is 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile?
The canonical SMILES for 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile is COc1ccc2nc(COc3cccc(C#N)c3)[nH]c(=O)c2c1.
What is the InChIKey of 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile?
The InChIKey is DODHCVMEPWJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-22-12-5-6-15-14(8-12)17(21)20-16(19-15)10-23-13-4-2-3-11(7-13)9-18/h2-8H,10H2,1H3,(H,19,20,21).
What are the key properties of 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile?
3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile has a molecular weight of 307.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 156870480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).