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

C27H40F3N5O2 — CID 23494556

IUPAC6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H40F3N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31-25-24(35(36)37)26(33-21-32-25)34-23-18-16-22(17-19-23)27(28,29)30/h16-19,21H,2-15,20H2,1H3,(H2,31,32,33,34)
InChIKeyMLIAAISGGLHOGB-UHFFFAOYSA-N
MW523.64 g/mol
LogP9.04
Rot. Bonds19

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

6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23494556) has the molecular formula C27H40F3N5O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID23494556
Molecular FormulaC27H40F3N5O2
Molecular Weight523.64 g/mol
Exact Mass523.31
IUPAC Name6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H40F3N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31-25-24(35(36)37)26(33-21-32-25)34-23-18-16-22(17-19-23)27(28,29)30/h16-19,21H,2-15,20H2,1H3,(H2,31,32,33,34)
InChIKeyMLIAAISGGLHOGB-UHFFFAOYSA-N
XLogP9.04
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22537253
6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22528173
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494488
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22526508
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003

Frequently Asked Questions

What is the IUPAC name of 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23494556) is 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is CCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is MLIAAISGGLHOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F3N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31-25-24(35(36)37)26(33-21-32-25)34-23-18-16-22(17-19-23)27(28,29)30/h16-19,21H,2-15,20H2,1H3,(H2,31,32,33,34).
What are the key properties of 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 523.64 g/mol, XLogP of 9.04, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23494556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).