6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine

C18H12F4N4O3 — CID 45274364

IUPAC6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(-c3ccc(C(F)(F)F)cc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12F4N4O3/c1-29-12-5-3-11(4-6-12)25-17-16(26(27)28)15(23-9-24-17)13-7-2-10(8-14(13)19)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyFGKGCZDNHGPMEN-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.96
Rot. Bonds5

About 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine

6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 45274364) has the molecular formula C18H12F4N4O3 and a molecular weight of 408.31 g/mol. Its IUPAC name is 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID45274364
Molecular FormulaC18H12F4N4O3
Molecular Weight408.31 g/mol
Exact Mass408.08
IUPAC Name6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(-c3ccc(C(F)(F)F)cc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12F4N4O3/c1-29-12-5-3-11(4-6-12)25-17-16(26(27)28)15(23-9-24-17)13-7-2-10(8-14(13)19)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyFGKGCZDNHGPMEN-UHFFFAOYSA-N
XLogP4.96
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.96
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-[2-fluoro-4-(trifluoromethyl)phenyl]-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 45275227
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 115505212
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800
5-nitro-4-N-(4-phenoxyphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22538576
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine (CID 45274364) is 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine is COc1ccc(Nc2ncnc(-c3ccc(C(F)(F)F)cc3F)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is FGKGCZDNHGPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O3/c1-29-12-5-3-11(4-6-12)25-17-16(26(27)28)15(23-9-24-17)13-7-2-10(8-14(13)19)18(20,21)22/h2-9H,1H3,(H,23,24,25).
What are the key properties of 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 408.31 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 45274364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).