6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine

C15H15ClF3N5O2 — CID 23479615

IUPAC6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClF3N5O2/c1-3-23(4-2)14-12(24(25)26)13(20-8-21-14)22-11-7-9(15(17,18)19)5-6-10(11)16/h5-8H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyVBFNFRMTFBWILN-UHFFFAOYSA-N
MW389.77 g/mol
LogP4.65
Rot. Bonds6

About 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine

6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23479615) has the molecular formula C15H15ClF3N5O2 and a molecular weight of 389.77 g/mol. Its IUPAC name is 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
PubChem CID23479615
Molecular FormulaC15H15ClF3N5O2
Molecular Weight389.77 g/mol
Exact Mass389.09
IUPAC Name6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
SMILESCCN(CC)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClF3N5O2/c1-3-23(4-2)14-12(24(25)26)13(20-8-21-14)22-11-7-9(15(17,18)19)5-6-10(11)16/h5-8H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyVBFNFRMTFBWILN-UHFFFAOYSA-N
XLogP4.65
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 54.65
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

2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23479639
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23479805

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine (CID 23479615) is 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine is CCN(CC)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is VBFNFRMTFBWILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O2/c1-3-23(4-2)14-12(24(25)26)13(20-8-21-14)22-11-7-9(15(17,18)19)5-6-10(11)16/h5-8H,3-4H2,1-2H3,(H,20,21,22).
What are the key properties of 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine?
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 389.77 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).