N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

C16H14ClFN6O2 — CID 16728889

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(F)cc2Cl)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN6O2/c1-9-14(24(25)26)15(23-6-5-19-10(23)2)22-16(21-9)20-8-11-3-4-12(18)7-13(11)17/h3-7H,8H2,1-2H3,(H,20,21,22)
InChIKeyPZWDEYYQVYVGCK-UHFFFAOYSA-N
MW376.78 g/mol
LogP3.59
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (PubChem CID 16728889) has the molecular formula C16H14ClFN6O2 and a molecular weight of 376.78 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
PubChem CID16728889
Molecular FormulaC16H14ClFN6O2
Molecular Weight376.78 g/mol
Exact Mass376.09
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(F)cc2Cl)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN6O2/c1-9-14(24(25)26)15(23-6-5-19-10(23)2)22-16(21-9)20-8-11-3-4-12(18)7-13(11)17/h3-7H,8H2,1-2H3,(H,20,21,22)
InChIKeyPZWDEYYQVYVGCK-UHFFFAOYSA-N
XLogP3.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (CID 16728889) is N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is Cc1nc(NCc2ccc(F)cc2Cl)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The InChIKey is PZWDEYYQVYVGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O2/c1-9-14(24(25)26)15(23-6-5-19-10(23)2)22-16(21-9)20-8-11-3-4-12(18)7-13(11)17/h3-7H,8H2,1-2H3,(H,20,21,22).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine has a molecular weight of 376.78 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 16728889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).