4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide

C18H18BrN5O3 — CID 137282919

IUPAC4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18BrN5O3/c1-24-10-11(19)9-14(24)18(27)23-22-16(25)8-4-7-15-20-13-6-3-2-5-12(13)17(26)21-15/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,22,25)(H,23,27)(H,20,21,26)
InChIKeyMOFWDZXLOYNDRA-UHFFFAOYSA-N
MW432.28 g/mol
LogP1.81
Rot. Bonds5

About 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide (PubChem CID 137282919) has the molecular formula C18H18BrN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide
PubChem CID137282919
Molecular FormulaC18H18BrN5O3
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC Name4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H18BrN5O3/c1-24-10-11(19)9-14(24)18(27)23-22-16(25)8-4-7-15-20-13-6-3-2-5-12(13)17(26)21-15/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,22,25)(H,23,27)(H,20,21,26)
InChIKeyMOFWDZXLOYNDRA-UHFFFAOYSA-N
XLogP1.81
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[4-(1H-indol-3-yl)butanoyl]-1-methylpyrrole-2-carbohydrazide
CID 27036776
4-hydroxy-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135767696
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
4-(4-oxo-3H-quinazolin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 137285634
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
3-chloro-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135915051
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
CID 135625145
N-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 136538485
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
4-bromo-1-methyl-N'-(2-phenoxyacetyl)pyrrole-2-carbohydrazide
CID 24532941
N-(3-fluorophenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135756626
4-(4-oxo-3H-quinazolin-2-yl)-N-quinolin-3-ylbutanamide
CID 135939873

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide (CID 137282919) is 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide?
The InChIKey is MOFWDZXLOYNDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3/c1-24-10-11(19)9-14(24)18(27)23-22-16(25)8-4-7-15-20-13-6-3-2-5-12(13)17(26)21-15/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,22,25)(H,23,27)(H,20,21,26).
What are the key properties of 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide has a molecular weight of 432.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 137282919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).