5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C23H16F3N5O3 — CID 22538576

IUPAC5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)15-6-8-16(9-7-15)29-21-20(31(32)33)22(28-14-27-21)30-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H2,27,28,29,30)
InChIKeySJWIQHJBIRCKLB-UHFFFAOYSA-N
MW467.41 g/mol
LogP6.68
Rot. Bonds7

About 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 22538576) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID22538576
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC Name5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)15-6-8-16(9-7-15)29-21-20(31(32)33)22(28-14-27-21)30-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H2,27,28,29,30)
InChIKeySJWIQHJBIRCKLB-UHFFFAOYSA-N
XLogP6.68
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 56.68
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-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22528173
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22531383
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22537253
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 22538576) is 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is SJWIQHJBIRCKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3/c24-23(25,26)15-6-8-16(9-7-15)29-21-20(31(32)33)22(28-14-27-21)30-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H2,27,28,29,30).
What are the key properties of 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 467.41 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 22538576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).