4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

C18H12FN5O2 — CID 10689122

IUPAC4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc([N+](=O)[O-])c(F)c2)c2cncnc2)cc1
InChIInChI=1S/C18H12FN5O2/c19-17-7-14(3-6-18(17)24(25)26)11-23(16-9-21-12-22-10-16)15-4-1-13(8-20)2-5-15/h1-7,9-10,12H,11H2
InChIKeyDIPMJCMFZQYTHL-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.73
Rot. Bonds5

About 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (PubChem CID 10689122) has the molecular formula C18H12FN5O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
PubChem CID10689122
Molecular FormulaC18H12FN5O2
Molecular Weight349.33 g/mol
Exact Mass349.10
IUPAC Name4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc([N+](=O)[O-])c(F)c2)c2cncnc2)cc1
InChIInChI=1S/C18H12FN5O2/c19-17-7-14(3-6-18(17)24(25)26)11-23(16-9-21-12-22-10-16)15-4-1-13(8-20)2-5-15/h1-7,9-10,12H,11H2
InChIKeyDIPMJCMFZQYTHL-UHFFFAOYSA-N
XLogP3.73
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (CID 10689122) is 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.
What is the SMILES notation for 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The canonical SMILES for 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc([N+](=O)[O-])c(F)c2)c2cncnc2)cc1.
What is the InChIKey of 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The InChIKey is DIPMJCMFZQYTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O2/c19-17-7-14(3-6-18(17)24(25)26)11-23(16-9-21-12-22-10-16)15-4-1-13(8-20)2-5-15/h1-7,9-10,12H,11H2.
What are the key properties of 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile has a molecular weight of 349.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-nitrophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is sourced from PubChem (CID 10689122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).