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

C23H21N5O3 — CID 3345324

IUPACN-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide
SMILESCc1cc(C=NNC(=O)c2cccc(O)c2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H21N5O3/c1-14-11-18(13-24-26-22(30)17-7-6-8-19(29)12-17)15(2)27(14)28-16(3)25-21-10-5-4-9-20(21)23(28)31/h4-13,29H,1-3H3,(H,26,30)
InChIKeyAAKIASYLPMQPHF-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.90
Rot. Bonds4

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

N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide (PubChem CID 3345324) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide
PubChem CID3345324
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC NameN-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide
SMILESCc1cc(C=NNC(=O)c2cccc(O)c2)c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H21N5O3/c1-14-11-18(13-24-26-22(30)17-7-6-8-19(29)12-17)15(2)27(14)28-16(3)25-21-10-5-4-9-20(21)23(28)31/h4-13,29H,1-3H3,(H,26,30)
InChIKeyAAKIASYLPMQPHF-UHFFFAOYSA-N
XLogP2.90
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluorobenzamide
CID 4542846
3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 3451840
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
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
N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
CID 3650080
N-[(E)-benzylideneamino]-3-hydroxybenzamide
CID 6869110
2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 3909191
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide?
The IUPAC name of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide (CID 3345324) is N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide.
What is the SMILES notation for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide?
The canonical SMILES for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide is Cc1cc(C=NNC(=O)c2cccc(O)c2)c(C)n1-n1c(C)nc2ccccc2c1=O.
What is the InChIKey of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide?
The InChIKey is AAKIASYLPMQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-11-18(13-24-26-22(30)17-7-6-8-19(29)12-17)15(2)27(14)28-16(3)25-21-10-5-4-9-20(21)23(28)31/h4-13,29H,1-3H3,(H,26,30).
What are the key properties of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide?
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide has a molecular weight of 415.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide is sourced from PubChem (CID 3345324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).