6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine

C18H12Cl2F3N5O2 — CID 22537839

IUPAC6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N5O2/c19-13-4-2-1-3-10(13)8-24-16-15(28(29)30)17(26-9-25-16)27-11-5-6-14(20)12(7-11)18(21,22)23/h1-7,9H,8H2,(H2,24,25,26,27)
InChIKeyMAYHFRATASMHQH-UHFFFAOYSA-N
MW458.23 g/mol
LogP6.07
Rot. Bonds6

About 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine

6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22537839) has the molecular formula C18H12Cl2F3N5O2 and a molecular weight of 458.23 g/mol. Its IUPAC name is 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
PubChem CID22537839
Molecular FormulaC18H12Cl2F3N5O2
Molecular Weight458.23 g/mol
Exact Mass457.03
IUPAC Name6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N5O2/c19-13-4-2-1-3-10(13)8-24-16-15(28(29)30)17(26-9-25-16)27-11-5-6-14(20)12(7-11)18(21,22)23/h1-7,9H,8H2,(H2,24,25,26,27)
InChIKeyMAYHFRATASMHQH-UHFFFAOYSA-N
XLogP6.07
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.23
LogP ≤ 56.07
H-Bond Donors ≤ 52
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

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490010
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029
4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
1-[3-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486224
dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486431
4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478078
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22534361
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22532627
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine (CID 22537839) is 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is MAYHFRATASMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O2/c19-13-4-2-1-3-10(13)8-24-16-15(28(29)30)17(26-9-25-16)27-11-5-6-14(20)12(7-11)18(21,22)23/h1-7,9H,8H2,(H2,24,25,26,27).
What are the key properties of 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine?
6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 458.23 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22537839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).