N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

C16H10F3N5O2 — CID 140674863

IUPACN-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnc2)c1
InChIInChI=1S/C16H10F3N5O2/c17-16(18,19)14-3-5-21-15(23-14)22-12-6-11(7-13(8-12)24(25)26)10-2-1-4-20-9-10/h1-9H,(H,21,22,23)
InChIKeyYFSALJXWRLULKL-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.21
Rot. Bonds4

About N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 140674863) has the molecular formula C16H10F3N5O2 and a molecular weight of 361.28 g/mol. Its IUPAC name is N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID140674863
Molecular FormulaC16H10F3N5O2
Molecular Weight361.28 g/mol
Exact Mass361.08
IUPAC NameN-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnc2)c1
InChIInChI=1S/C16H10F3N5O2/c17-16(18,19)14-3-5-21-15(23-14)22-12-6-11(7-13(8-12)24(25)26)10-2-1-4-20-9-10/h1-9H,(H,21,22,23)
InChIKeyYFSALJXWRLULKL-UHFFFAOYSA-N
XLogP4.21
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
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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Related Compounds

5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 118093083
4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenol
CID 129010750
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
3-(3-bromo-5-nitrophenyl)pyridine
CID 119089037
methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 90041495
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
CID 73294968
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
CID 118092554
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
CID 118307643
1-methyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-one
CID 118092635
N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 131735920

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 140674863) is N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is O=[N+]([O-])c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnc2)c1.
What is the InChIKey of N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YFSALJXWRLULKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O2/c17-16(18,19)14-3-5-21-15(23-14)22-12-6-11(7-13(8-12)24(25)26)10-2-1-4-20-9-10/h1-9H,(H,21,22,23).
What are the key properties of N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 361.28 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 140674863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).