4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile

C23H16ClN5O4 — CID 5330198

IUPAC4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1
InChIInChI=1S/C23H16ClN5O4/c1-30-19-7-15-17(8-20(19)31-10-13-4-5-26-14(6-13)9-25)27-11-28-23(15)29-21-16(24)2-3-18-22(21)33-12-32-18/h2-8,11H,10,12H2,1H3,(H,27,28,29)
InChIKeyDLSRIJJGQIAZHW-UHFFFAOYSA-N
MW461.87 g/mol
LogP4.61
Rot. Bonds6

About 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile

4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile (PubChem CID 5330198) has the molecular formula C23H16ClN5O4 and a molecular weight of 461.87 g/mol. Its IUPAC name is 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile
PubChem CID5330198
Molecular FormulaC23H16ClN5O4
Molecular Weight461.87 g/mol
Exact Mass461.09
IUPAC Name4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1
InChIInChI=1S/C23H16ClN5O4/c1-30-19-7-15-17(8-20(19)31-10-13-4-5-26-14(6-13)9-25)27-11-28-23(15)29-21-16(24)2-3-18-22(21)33-12-32-18/h2-8,11H,10,12H2,1H3,(H,27,28,29)
InChIKeyDLSRIJJGQIAZHW-UHFFFAOYSA-N
XLogP4.61
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

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CID 5329020
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile (CID 5330198) is 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile is COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1.
What is the InChIKey of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is DLSRIJJGQIAZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O4/c1-30-19-7-15-17(8-20(19)31-10-13-4-5-26-14(6-13)9-25)27-11-28-23(15)29-21-16(24)2-3-18-22(21)33-12-32-18/h2-8,11H,10,12H2,1H3,(H,27,28,29).
What are the key properties of 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile has a molecular weight of 461.87 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 5330198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).