N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

C18H15ClN4O3 — CID 23485349

IUPACN-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O3/c1-11-3-7-14(8-4-11)26-18-16(23(24)25)17(20-10-21-18)22-13-6-5-12(2)15(19)9-13/h3-10H,1-2H3,(H,20,21,22)
InChIKeyAUMZKZPALSEAOP-UHFFFAOYSA-N
MW370.80 g/mol
LogP5.19
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23485349) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23485349
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC NameN-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O3/c1-11-3-7-14(8-4-11)26-18-16(23(24)25)17(20-10-21-18)22-13-6-5-12(2)15(19)9-13/h3-10H,1-2H3,(H,20,21,22)
InChIKeyAUMZKZPALSEAOP-UHFFFAOYSA-N
XLogP5.19
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.80
LogP ≤ 55.19
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-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
6-N-(3-chloro-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478884
5-methyl-N-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23479036

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 23485349) is N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is Cc1ccc(Oc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is AUMZKZPALSEAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-11-3-7-14(8-4-11)26-18-16(23(24)25)17(20-10-21-18)22-13-6-5-12(2)15(19)9-13/h3-10H,1-2H3,(H,20,21,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 370.80 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).