4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine

C19H15ClF3N5O2 — CID 23490010

IUPAC4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N5O2/c20-15-7-6-13(10-14(15)19(21,22)23)27-18-16(28(29)30)17(25-11-26-18)24-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,24,25,26,27)
InChIKeyXSUDPLKEGIQWDE-UHFFFAOYSA-N
MW437.81 g/mol
LogP5.46
Rot. Bonds7

About 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 23490010) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
PubChem CID23490010
Molecular FormulaC19H15ClF3N5O2
Molecular Weight437.81 g/mol
Exact Mass437.09
IUPAC Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N5O2/c20-15-7-6-13(10-14(15)19(21,22)23)27-18-16(28(29)30)17(25-11-26-18)24-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,24,25,26,27)
InChIKeyXSUDPLKEGIQWDE-UHFFFAOYSA-N
XLogP5.46
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.81
LogP ≤ 55.46
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

6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 22537839
4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478078
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 24903149
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
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22532627
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine
CID 22537591

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine (CID 23490010) is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The InChIKey is XSUDPLKEGIQWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c20-15-7-6-13(10-14(15)19(21,22)23)27-18-16(28(29)30)17(25-11-26-18)24-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,24,25,26,27).
What are the key properties of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 437.81 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23490010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).