N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

C18H12ClF3N4O4 — CID 22537852

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)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)25-10-2-7-14(19)13(8-10)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyCNNADOXISIHFMY-UHFFFAOYSA-N
MW440.77 g/mol
LogP5.60
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22537852) has the molecular formula C18H12ClF3N4O4 and a molecular weight of 440.77 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22537852
Molecular FormulaC18H12ClF3N4O4
Molecular Weight440.77 g/mol
Exact Mass440.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)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)25-10-2-7-14(19)13(8-10)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyCNNADOXISIHFMY-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-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
6-(5-bromoquinolin-8-yl)oxy-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidin-4-amine
CID 22537591
N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533263
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484289
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (CID 22537852) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is COc1ccc(Oc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is CNNADOXISIHFMY-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)25-10-2-7-14(19)13(8-10)18(20,21)22/h2-9H,1H3,(H,23,24,25).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
N-[4-chloro-3-(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-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).