5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C17H13F3N6O3 — CID 22526735

IUPAC5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NNc2ccccc2)ncnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N6O3/c18-17(19,20)29-13-8-6-11(7-9-13)23-15-14(26(27)28)16(22-10-21-15)25-24-12-4-2-1-3-5-12/h1-10,24H,(H2,21,22,23,25)
InChIKeyISMPWPOGBQXTFK-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.47
Rot. Bonds7

About 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 22526735) has the molecular formula C17H13F3N6O3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID22526735
Molecular FormulaC17H13F3N6O3
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NNc2ccccc2)ncnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N6O3/c18-17(19,20)29-13-8-6-11(7-9-13)23-15-14(26(27)28)16(22-10-21-15)25-24-12-4-2-1-3-5-12/h1-10,24H,(H2,21,22,23,25)
InChIKeyISMPWPOGBQXTFK-UHFFFAOYSA-N
XLogP4.47
TPSA114.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22527749
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22538256
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 22526735) is 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1c(NNc2ccccc2)ncnc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is ISMPWPOGBQXTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O3/c18-17(19,20)29-13-8-6-11(7-9-13)23-15-14(26(27)28)16(22-10-21-15)25-24-12-4-2-1-3-5-12/h1-10,24H,(H2,21,22,23,25).
What are the key properties of 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 406.32 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22526735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).