N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

C19H14ClF3N4O3 — CID 23479098

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H14ClF3N4O3/c1-10-5-11(2)7-13(6-10)30-18-16(27(28)29)17(24-9-25-18)26-15-8-12(19(21,22)23)3-4-14(15)20/h3-9H,1-2H3,(H,24,25,26)
InChIKeyZYUYSUWDOQTUAR-UHFFFAOYSA-N
MW438.79 g/mol
LogP6.21
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23479098) has the molecular formula C19H14ClF3N4O3 and a molecular weight of 438.79 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23479098
Molecular FormulaC19H14ClF3N4O3
Molecular Weight438.79 g/mol
Exact Mass438.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H14ClF3N4O3/c1-10-5-11(2)7-13(6-10)30-18-16(27(28)29)17(24-9-25-18)26-15-8-12(19(21,22)23)3-4-14(15)20/h3-9H,1-2H3,(H,24,25,26)
InChIKeyZYUYSUWDOQTUAR-UHFFFAOYSA-N
XLogP6.21
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 56.21
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

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
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-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23479098) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1cc(C)cc(Oc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is ZYUYSUWDOQTUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3/c1-10-5-11(2)7-13(6-10)30-18-16(27(28)29)17(24-9-25-18)26-15-8-12(19(21,22)23)3-4-14(15)20/h3-9H,1-2H3,(H,24,25,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 438.79 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).