2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile

C16H13FN4O — CID 137155005

IUPAC2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile
SMILES[H]/N=C/C(=CC)c1c(-c2ccc(C#N)c(F)c2)nc(C)[nH]c1=O
InChIInChI=1S/C16H13FN4O/c1-3-10(7-18)14-15(20-9(2)21-16(14)22)11-4-5-12(8-19)13(17)6-11/h3-7,18H,1-2H3,(H,20,21,22)/b10-3?,18-7+
InChIKeyUHMFCXFAIKJNLA-CVKLMGNRSA-N
MW296.31 g/mol
LogP2.81
Rot. Bonds3

About 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile (PubChem CID 137155005) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile
PubChem CID137155005
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile
SMILES[H]/N=C/C(=CC)c1c(-c2ccc(C#N)c(F)c2)nc(C)[nH]c1=O
InChIInChI=1S/C16H13FN4O/c1-3-10(7-18)14-15(20-9(2)21-16(14)22)11-4-5-12(8-19)13(17)6-11/h3-7,18H,1-2H3,(H,20,21,22)/b10-3?,18-7+
InChIKeyUHMFCXFAIKJNLA-CVKLMGNRSA-N
XLogP2.81
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
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4-(4-fluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
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4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 118142117
4-[6-(dimethylamino)pyrazin-2-yl]-2-fluorobenzonitrile
CID 135293574
5-cyano-2-(4-fluoro-3-methylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 82123931
N-[2-(4-cyano-3-fluorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184518
methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate
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4-[3-(2-ethyl-6-fluoro-1H-benzimidazol-5-yl)-6-[4-(methylamino)piperidin-1-yl]pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917351
2-[2-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]ethyl]benzamide
CID 173124469
[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile (CID 137155005) is 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile is [H]/N=C/C(=CC)c1c(-c2ccc(C#N)c(F)c2)nc(C)[nH]c1=O.
What is the InChIKey of 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The InChIKey is UHMFCXFAIKJNLA-CVKLMGNRSA-N. The full InChI is InChI=1S/C16H13FN4O/c1-3-10(7-18)14-15(20-9(2)21-16(14)22)11-4-5-12(8-19)13(17)6-11/h3-7,18H,1-2H3,(H,20,21,22)/b10-3?,18-7+.
What are the key properties of 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile has a molecular weight of 296.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 137155005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).