6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one

C24H18Cl2N6O — CID 11662942

IUPAC6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one
SMILESCc1cnc(Cn2c(-c3cnn(-c4ccccc4)c3C)nc3c(Cl)cc(Cl)cc3c2=O)cn1
InChIInChI=1S/C24H18Cl2N6O/c1-14-10-28-17(11-27-14)13-31-23(30-22-19(24(31)33)8-16(25)9-21(22)26)20-12-29-32(15(20)2)18-6-4-3-5-7-18/h3-12H,13H2,1-2H3
InChIKeyAJXYZYMFNNHSPF-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.01
Rot. Bonds4

About 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one

6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one (PubChem CID 11662942) has the molecular formula C24H18Cl2N6O and a molecular weight of 477.36 g/mol. Its IUPAC name is 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one
PubChem CID11662942
Molecular FormulaC24H18Cl2N6O
Molecular Weight477.36 g/mol
Exact Mass476.09
IUPAC Name6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one
SMILESCc1cnc(Cn2c(-c3cnn(-c4ccccc4)c3C)nc3c(Cl)cc(Cl)cc3c2=O)cn1
InChIInChI=1S/C24H18Cl2N6O/c1-14-10-28-17(11-27-14)13-31-23(30-22-19(24(31)33)8-16(25)9-21(22)26)20-12-29-32(15(20)2)18-6-4-3-5-7-18/h3-12H,13H2,1-2H3
InChIKeyAJXYZYMFNNHSPF-UHFFFAOYSA-N
XLogP5.01
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one?
The IUPAC name of 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one (CID 11662942) is 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one is Cc1cnc(Cn2c(-c3cnn(-c4ccccc4)c3C)nc3c(Cl)cc(Cl)cc3c2=O)cn1.
What is the InChIKey of 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one?
The InChIKey is AJXYZYMFNNHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N6O/c1-14-10-28-17(11-27-14)13-31-23(30-22-19(24(31)33)8-16(25)9-21(22)26)20-12-29-32(15(20)2)18-6-4-3-5-7-18/h3-12H,13H2,1-2H3.
What are the key properties of 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one?
6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one has a molecular weight of 477.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 11662942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).