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

C19H17ClN4O3 — CID 23479126

IUPACN-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3cc(Cl)ccc3C)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O3/c1-11-6-12(2)8-15(7-11)27-19-17(24(25)26)18(21-10-22-19)23-16-9-14(20)5-4-13(16)3/h4-10H,1-3H3,(H,21,22,23)
InChIKeyRGVYUCUGRQRXLM-UHFFFAOYSA-N
MW384.82 g/mol
LogP5.50
Rot. Bonds5

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

N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23479126) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23479126
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC NameN-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3cc(Cl)ccc3C)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O3/c1-11-6-12(2)8-15(7-11)27-19-17(24(25)26)18(21-10-22-19)23-16-9-14(20)5-4-13(16)3/h4-10H,1-3H3,(H,21,22,23)
InChIKeyRGVYUCUGRQRXLM-UHFFFAOYSA-N
XLogP5.50
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.82
LogP ≤ 55.50
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-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479098
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
2-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23479195
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23479126) is N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1cc(C)cc(Oc2ncnc(Nc3cc(Cl)ccc3C)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is RGVYUCUGRQRXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11-6-12(2)8-15(7-11)27-19-17(24(25)26)18(21-10-22-19)23-16-9-14(20)5-4-13(16)3/h4-10H,1-3H3,(H,21,22,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 384.82 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).