6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine

C18H13ClF2N4O3 — CID 22537981

IUPAC6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C18H13ClF2N4O3/c1-9-5-12(6-10(2)15(9)19)28-18-16(25(26)27)17(22-8-23-18)24-14-7-11(20)3-4-13(14)21/h3-8H,1-2H3,(H,22,23,24)
InChIKeyYFVICEQDJXLREF-UHFFFAOYSA-N
MW406.78 g/mol
LogP5.47
Rot. Bonds5

About 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine

6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine (PubChem CID 22537981) has the molecular formula C18H13ClF2N4O3 and a molecular weight of 406.78 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
PubChem CID22537981
Molecular FormulaC18H13ClF2N4O3
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C18H13ClF2N4O3/c1-9-5-12(6-10(2)15(9)19)28-18-16(25(26)27)17(22-8-23-18)24-14-7-11(20)3-4-13(14)21/h3-8H,1-2H3,(H,22,23,24)
InChIKeyYFVICEQDJXLREF-UHFFFAOYSA-N
XLogP5.47
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.78
LogP ≤ 55.47
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-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2,5-difluorophenyl)pyrimidine-4,5-diamine
CID 19153183
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22537438
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine (CID 22537981) is 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine is Cc1cc(Oc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine?
The InChIKey is YFVICEQDJXLREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O3/c1-9-5-12(6-10(2)15(9)19)28-18-16(25(26)27)17(22-8-23-18)24-14-7-11(20)3-4-13(14)21/h3-8H,1-2H3,(H,22,23,24).
What are the key properties of 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine?
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine has a molecular weight of 406.78 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).