N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine

C14H8ClF3N6O2 — CID 23479805

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1-n1ccnc1
InChIInChI=1S/C14H8ClF3N6O2/c15-9-2-1-8(14(16,17)18)5-10(9)22-12-11(24(25)26)13(21-6-20-12)23-4-3-19-7-23/h1-7H,(H,20,21,22)
InChIKeyOSJLOEBPKBAYCV-UHFFFAOYSA-N
MW384.71 g/mol
LogP3.99
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine (PubChem CID 23479805) has the molecular formula C14H8ClF3N6O2 and a molecular weight of 384.71 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine
PubChem CID23479805
Molecular FormulaC14H8ClF3N6O2
Molecular Weight384.71 g/mol
Exact Mass384.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1-n1ccnc1
InChIInChI=1S/C14H8ClF3N6O2/c15-9-2-1-8(14(16,17)18)5-10(9)22-12-11(24(25)26)13(21-6-20-12)23-4-3-19-7-23/h1-7H,(H,20,21,22)
InChIKeyOSJLOEBPKBAYCV-UHFFFAOYSA-N
XLogP3.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 53.99
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

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23479619
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
N-(2,5-difluorophenyl)-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 22538661
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23479626
N-(5-chloro-2-pyridinyl)-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 22531273
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
2,4-dichloro-N'-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22536464
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine (CID 23479805) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1-n1ccnc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine?
The InChIKey is OSJLOEBPKBAYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N6O2/c15-9-2-1-8(14(16,17)18)5-10(9)22-12-11(24(25)26)13(21-6-20-12)23-4-3-19-7-23/h1-7H,(H,20,21,22).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine has a molecular weight of 384.71 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).