N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine

C15H12F2N6O2 — CID 22538664

IUPACN-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)n(-c2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])n1
InChIInChI=1S/C15H12F2N6O2/c1-8-5-9(2)22(21-8)15-13(23(24)25)14(18-7-19-15)20-12-6-10(16)3-4-11(12)17/h3-7H,1-2H3,(H,18,19,20)
InChIKeyIVXCMXSQCQXASK-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.21
Rot. Bonds4

About N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine

N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 22538664) has the molecular formula C15H12F2N6O2 and a molecular weight of 346.30 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
PubChem CID22538664
Molecular FormulaC15H12F2N6O2
Molecular Weight346.30 g/mol
Exact Mass346.10
IUPAC NameN-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)n(-c2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])n1
InChIInChI=1S/C15H12F2N6O2/c1-8-5-9(2)22(21-8)15-13(23(24)25)14(18-7-19-15)20-12-6-10(16)3-4-11(12)17/h3-7H,1-2H3,(H,18,19,20)
InChIKeyIVXCMXSQCQXASK-UHFFFAOYSA-N
XLogP3.21
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.21
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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Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
N-(2,5-difluorophenyl)-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 22538661
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539034
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
2-[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 22530763
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538124
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
N-(2,5-difluorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481857
4-N-(2,5-difluorophenyl)-6-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22538659

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine (CID 22538664) is N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine is Cc1cc(C)n(-c2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])n1.
What is the InChIKey of N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is IVXCMXSQCQXASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N6O2/c1-8-5-9(2)22(21-8)15-13(23(24)25)14(18-7-19-15)20-12-6-10(16)3-4-11(12)17/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine?
N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 346.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).