3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide

C23H20ClN5O2 — CID 3451840

IUPAC3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(C=NNC(=O)c2cccc(Cl)c2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H20ClN5O2/c1-14-11-18(13-25-27-22(30)17-7-6-8-19(24)12-17)15(2)28(14)29-16(3)26-21-10-5-4-9-20(21)23(29)31/h4-13H,1-3H3,(H,27,30)
InChIKeyIFNOFGGLJAMYQW-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.85
Rot. Bonds4

About 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide

3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3451840) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide
PubChem CID3451840
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(C=NNC(=O)c2cccc(Cl)c2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H20ClN5O2/c1-14-11-18(13-25-27-22(30)17-7-6-8-19(24)12-17)15(2)28(14)29-16(3)26-21-10-5-4-9-20(21)23(29)31/h4-13H,1-3H3,(H,27,30)
InChIKeyIFNOFGGLJAMYQW-UHFFFAOYSA-N
XLogP3.85
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 3345324
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide
CID 4542846
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 4618607
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3333879
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 4618863
2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 3909191
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5030672
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3895433
3-chloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851158
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
3-chloro-N-[(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 693396
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide (CID 3451840) is 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide is Cc1cc(C=NNC(=O)c2cccc(Cl)c2)c(C)n1-n1c(C)nc2ccccc2c1=O.
What is the InChIKey of 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is IFNOFGGLJAMYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-14-11-18(13-25-27-22(30)17-7-6-8-19(24)12-17)15(2)28(14)29-16(3)26-21-10-5-4-9-20(21)23(29)31/h4-13H,1-3H3,(H,27,30).
What are the key properties of 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide?
3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 433.90 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3451840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).