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

C19H15ClF3N5O2 — CID 23478078

IUPAC4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15ClF3N5O2/c1-27(10-12-5-3-2-4-6-12)18-16(28(29)30)17(24-11-25-18)26-13-7-8-15(20)14(9-13)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,26)
InChIKeyMVODQAPYTFJMSL-UHFFFAOYSA-N
MW437.81 g/mol
LogP5.44
Rot. Bonds6

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

4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23478078) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23478078
Molecular FormulaC19H15ClF3N5O2
Molecular Weight437.81 g/mol
Exact Mass437.09
IUPAC Name4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15ClF3N5O2/c1-27(10-12-5-3-2-4-6-12)18-16(28(29)30)17(24-11-25-18)26-13-7-8-15(20)14(9-13)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,26)
InChIKeyMVODQAPYTFJMSL-UHFFFAOYSA-N
XLogP5.44
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.81
LogP ≤ 55.44
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

4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490010
4-N,4-N-dibenzyl-6-N-(3-chloro-4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485212
6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 22537839
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478056
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23478078) is 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine is CN(Cc1ccccc1)c1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is MVODQAPYTFJMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c1-27(10-12-5-3-2-4-6-12)18-16(28(29)30)17(24-11-25-18)26-13-7-8-15(20)14(9-13)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,26).
What are the key properties of 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 437.81 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).