4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C17H11F4N5O3 — CID 22527749

IUPAC4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1ccccc1F
InChIInChI=1S/C17H11F4N5O3/c18-12-3-1-2-4-13(12)25-16-14(26(27)28)15(22-9-23-16)24-10-5-7-11(8-6-10)29-17(19,20)21/h1-9H,(H2,22,23,24,25)
InChIKeyFZQFIDCIHRHTPZ-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.91
Rot. Bonds6

About 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 22527749) has the molecular formula C17H11F4N5O3 and a molecular weight of 409.30 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID22527749
Molecular FormulaC17H11F4N5O3
Molecular Weight409.30 g/mol
Exact Mass409.08
IUPAC Name4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1ccccc1F
InChIInChI=1S/C17H11F4N5O3/c18-12-3-1-2-4-13(12)25-16-14(26(27)28)15(22-9-23-16)24-10-5-7-11(8-6-10)29-17(19,20)21/h1-9H,(H2,22,23,24,25)
InChIKeyFZQFIDCIHRHTPZ-UHFFFAOYSA-N
XLogP4.91
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.91
H-Bond Donors ≤ 52
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

5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 126745279
4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22538256
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 22527749) is 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1ccccc1F.
What is the InChIKey of 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is FZQFIDCIHRHTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O3/c18-12-3-1-2-4-13(12)25-16-14(26(27)28)15(22-9-23-16)24-10-5-7-11(8-6-10)29-17(19,20)21/h1-9H,(H2,22,23,24,25).
What are the key properties of 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 409.30 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 22527749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).