2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C18H19N5O — CID 135519965

IUPAC2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1
InChIInChI=1S/C18H19N5O/c1-12-9-17(24)21-18(20-12)22-19-11-15-10-13(2)23(14(15)3)16-7-5-4-6-8-16/h4-11H,1-3H3,(H2,20,21,22,24)/b19-11+
InChIKeyGEPJGKKELCVHTF-YBFXNURJSA-N
MW321.38 g/mol
LogP2.93
Rot. Bonds4

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

2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135519965) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135519965
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1
InChIInChI=1S/C18H19N5O/c1-12-9-17(24)21-18(20-12)22-19-11-15-10-13(2)23(14(15)3)16-7-5-4-6-8-16/h4-11H,1-3H3,(H2,20,21,22,24)/b19-11+
InChIKeyGEPJGKKELCVHTF-YBFXNURJSA-N
XLogP2.93
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.93
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135519965) is 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1.
What is the InChIKey of 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GEPJGKKELCVHTF-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12-9-17(24)21-18(20-12)22-19-11-15-10-13(2)23(14(15)3)16-7-5-4-6-8-16/h4-11H,1-3H3,(H2,20,21,22,24)/b19-11+.
What are the key properties of 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 321.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135519965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).