6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

C18H12ClF3N4O3 — CID 23484289

IUPAC6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H12ClF3N4O3/c1-10-8-11(6-7-13(10)19)29-17-15(26(27)28)16(23-9-24-17)25-14-5-3-2-4-12(14)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyVAVXJPSIKURVBE-UHFFFAOYSA-N
MW424.77 g/mol
LogP5.90
Rot. Bonds5

About 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 23484289) has the molecular formula C18H12ClF3N4O3 and a molecular weight of 424.77 g/mol. Its IUPAC name is 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID23484289
Molecular FormulaC18H12ClF3N4O3
Molecular Weight424.77 g/mol
Exact Mass424.06
IUPAC Name6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H12ClF3N4O3/c1-10-8-11(6-7-13(10)19)29-17-15(26(27)28)16(23-9-24-17)25-14-5-3-2-4-12(14)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyVAVXJPSIKURVBE-UHFFFAOYSA-N
XLogP5.90
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 55.90
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

6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537651
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23478879
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479098
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 22534365
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 23484289) is 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is Cc1cc(Oc2ncnc(Nc3ccccc3C(F)(F)F)c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is VAVXJPSIKURVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O3/c1-10-8-11(6-7-13(10)19)29-17-15(26(27)28)16(23-9-24-17)25-14-5-3-2-4-12(14)18(20,21)22/h2-9H,1H3,(H,23,24,25).
What are the key properties of 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 424.77 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 23484289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).