4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine

C13H12ClN3O2S — CID 63730820

IUPAC4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine
SMILESCCCc1c(Cl)ncnc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN3O2S/c1-2-3-11-12(14)15-8-16-13(11)20-10-6-4-9(5-7-10)17(18)19/h4-8H,2-3H2,1H3
InChIKeyRKEZDDYJQMAIAI-UHFFFAOYSA-N
MW309.78 g/mol
LogP4.14
Rot. Bonds5

About 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine

4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine (PubChem CID 63730820) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine
PubChem CID63730820
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine
SMILESCCCc1c(Cl)ncnc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN3O2S/c1-2-3-11-12(14)15-8-16-13(11)20-10-6-4-9(5-7-10)17(18)19/h4-8H,2-3H2,1H3
InChIKeyRKEZDDYJQMAIAI-UHFFFAOYSA-N
XLogP4.14
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-6-(2-methylphenyl)sulfanyl-5-propylpyrimidine
CID 63730614
5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80883945
N,5-dimethyl-6-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80883862
4-chloro-6-(4-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100722
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 106192647
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
6-(3,4-dichlorophenyl)sulfanyl-5-propylpyrimidin-4-amine
CID 80891496
4-chloro-6-(1-methyltetrazol-5-yl)sulfanyl-5-propylpyrimidine
CID 63730604
[5-bromo-6-(4-nitrophenyl)sulfanylpyrimidin-4-yl]hydrazine
CID 114073888
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
2-(6-chloro-5-propylpyrimidin-4-yl)sulfanyl-1H-benzimidazole
CID 63731224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine?
The IUPAC name of 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine (CID 63730820) is 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine.
What is the SMILES notation for 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine?
The canonical SMILES for 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine is CCCc1c(Cl)ncnc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine?
The InChIKey is RKEZDDYJQMAIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-2-3-11-12(14)15-8-16-13(11)20-10-6-4-9(5-7-10)17(18)19/h4-8H,2-3H2,1H3.
What are the key properties of 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine?
4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine has a molecular weight of 309.78 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine is sourced from PubChem (CID 63730820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).