2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C18H18IN5O — CID 135469405

IUPAC2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NN=Cc2cc(C)n(-c3ccc(I)cc3)c2C)n1
InChIInChI=1S/C18H18IN5O/c1-11-8-17(25)22-18(21-11)23-20-10-14-9-12(2)24(13(14)3)16-6-4-15(19)5-7-16/h4-10H,1-3H3,(H2,21,22,23,25)
InChIKeyNRDCCSGWCWKDRV-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135469405) has the molecular formula C18H18IN5O and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135469405
Molecular FormulaC18H18IN5O
Molecular Weight447.28 g/mol
Exact Mass447.06
IUPAC Name2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NN=Cc2cc(C)n(-c3ccc(I)cc3)c2C)n1
InChIInChI=1S/C18H18IN5O/c1-11-8-17(25)22-18(21-11)23-20-10-14-9-12(2)24(13(14)3)16-6-4-15(19)5-7-16/h4-10H,1-3H3,(H2,21,22,23,25)
InChIKeyNRDCCSGWCWKDRV-UHFFFAOYSA-N
XLogP3.54
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135576683
2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135421727
methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
CID 6903958
2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824191
2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135460312
4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135520022
4-methyl-2-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135483293
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135454398
N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 6882697
(E)-1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-piperidin-1-ylmethanimine
CID 6903380
2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135693146
2-[2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135495945

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135469405) is 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(NN=Cc2cc(C)n(-c3ccc(I)cc3)c2C)n1.
What is the InChIKey of 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NRDCCSGWCWKDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O/c1-11-8-17(25)22-18(21-11)23-20-10-14-9-12(2)24(13(14)3)16-6-4-15(19)5-7-16/h4-10H,1-3H3,(H2,21,22,23,25).
What are the key properties of 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 447.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135469405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).