4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine

C19H16ClN3O3S — CID 22534265

IUPAC4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
SMILESCc1ccc(Sc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN3O3S/c1-11-4-6-15(7-5-11)27-19-17(23(24)25)18(21-10-22-19)26-14-8-12(2)16(20)13(3)9-14/h4-10H,1-3H3
InChIKeyUGSGTPLVUFLUGF-UHFFFAOYSA-N
MW401.88 g/mol
LogP5.91
Rot. Bonds5

About 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine

4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine (PubChem CID 22534265) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
PubChem CID22534265
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
SMILESCc1ccc(Sc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN3O3S/c1-11-4-6-15(7-5-11)27-19-17(23(24)25)18(21-10-22-19)26-14-8-12(2)16(20)13(3)9-14/h4-10H,1-3H3
InChIKeyUGSGTPLVUFLUGF-UHFFFAOYSA-N
XLogP5.91
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.88
LogP ≤ 55.91
H-Bond Donors ≤ 50
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

4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479139
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494057
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
CID 22534103
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481841
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine?
The IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine (CID 22534265) is 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine?
The canonical SMILES for 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine is Cc1ccc(Sc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine?
The InChIKey is UGSGTPLVUFLUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-4-6-15(7-5-11)27-19-17(23(24)25)18(21-10-22-19)26-14-8-12(2)16(20)13(3)9-14/h4-10H,1-3H3.
What are the key properties of 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine?
4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine has a molecular weight of 401.88 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine is sourced from PubChem (CID 22534265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).