N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide

C22H19N5O3 — CID 4212891

IUPACN-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O3/c1-14-12-17(15(2)26(14)25-20(28)16-8-4-3-5-9-16)13-23-27-21(29)18-10-6-7-11-19(18)24-22(27)30/h3-13H,1-2H3,(H,24,30)(H,25,28)
InChIKeyMYANHDIORNCXJH-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.37
Rot. Bonds4

About N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 4212891) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID4212891
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O3/c1-14-12-17(15(2)26(14)25-20(28)16-8-4-3-5-9-16)13-23-27-21(29)18-10-6-7-11-19(18)24-22(27)30/h3-13H,1-2H3,(H,24,30)(H,25,28)
InChIKeyMYANHDIORNCXJH-UHFFFAOYSA-N
XLogP2.37
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 5158587
2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126357381
3-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135652455
2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3927242
3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126358749
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid
CID 3438652
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4694424
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701
3-[(2,4-dimethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4302099
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 4212891) is N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is MYANHDIORNCXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-12-17(15(2)26(14)25-20(28)16-8-4-3-5-9-16)13-23-27-21(29)18-10-6-7-11-19(18)24-22(27)30/h3-13H,1-2H3,(H,24,30)(H,25,28).
What are the key properties of N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 401.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 4212891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).