(2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one

C21H21N3O — CID 99965084

IUPAC(2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one
SMILESCc1ccc(-n2ccc([C@@H]3N(C)C(=O)c4ccccc4N3C)c2)cc1
InChIInChI=1S/C21H21N3O/c1-15-8-10-17(11-9-15)24-13-12-16(14-24)20-22(2)19-7-5-4-6-18(19)21(25)23(20)3/h4-14,20H,1-3H3/t20-/m0/s1
InChIKeyBDRNJBIFWKUURT-FQEVSTJZSA-N
MW331.42 g/mol
LogP4.01
Rot. Bonds2

About (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one

(2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one (PubChem CID 99965084) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one
PubChem CID99965084
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one
SMILESCc1ccc(-n2ccc([C@@H]3N(C)C(=O)c4ccccc4N3C)c2)cc1
InChIInChI=1S/C21H21N3O/c1-15-8-10-17(11-9-15)24-13-12-16(14-24)20-22(2)19-7-5-4-6-18(19)21(25)23(20)3/h4-14,20H,1-3H3/t20-/m0/s1
InChIKeyBDRNJBIFWKUURT-FQEVSTJZSA-N
XLogP4.01
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one?
The IUPAC name of (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one (CID 99965084) is (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one is Cc1ccc(-n2ccc([C@@H]3N(C)C(=O)c4ccccc4N3C)c2)cc1.
What is the InChIKey of (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one?
The InChIKey is BDRNJBIFWKUURT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-8-10-17(11-9-15)24-13-12-16(14-24)20-22(2)19-7-5-4-6-18(19)21(25)23(20)3/h4-14,20H,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one?
(2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one has a molecular weight of 331.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one is sourced from PubChem (CID 99965084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).