N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

C18H12ClF3N4O4 — CID 23479800

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClF3N4O4/c1-29-11-3-5-12(6-4-11)30-17-15(26(27)28)16(23-9-24-17)25-14-8-10(18(20,21)22)2-7-13(14)19/h2-9H,1H3,(H,23,24,25)
InChIKeyZOYJUZHIMVPQQO-UHFFFAOYSA-N
MW440.77 g/mol
LogP5.60
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23479800) has the molecular formula C18H12ClF3N4O4 and a molecular weight of 440.77 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23479800
Molecular FormulaC18H12ClF3N4O4
Molecular Weight440.77 g/mol
Exact Mass440.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClF3N4O4/c1-29-11-3-5-12(6-4-11)30-17-15(26(27)28)16(23-9-24-17)25-14-8-10(18(20,21)22)2-7-13(14)19/h2-9H,1H3,(H,23,24,25)
InChIKeyZOYJUZHIMVPQQO-UHFFFAOYSA-N
XLogP5.60
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23479626
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
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-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484289
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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (CID 23479800) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is COc1ccc(Oc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is ZOYJUZHIMVPQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O4/c1-29-11-3-5-12(6-4-11)30-17-15(26(27)28)16(23-9-24-17)25-14-8-10(18(20,21)22)2-7-13(14)19/h2-9H,1H3,(H,23,24,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 440.77 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).