5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine

C12H11ClN4O2S — CID 80883945

IUPAC5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11ClN4O2S/c1-2-14-12-15-7-10(13)11(16-12)20-9-5-3-8(4-6-9)17(18)19/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyNPSVRIWVICKJKL-UHFFFAOYSA-N
MW310.77 g/mol
LogP3.62
Rot. Bonds5

About 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine

5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine (PubChem CID 80883945) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
PubChem CID80883945
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11ClN4O2S/c1-2-14-12-15-7-10(13)11(16-12)20-9-5-3-8(4-6-9)17(18)19/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyNPSVRIWVICKJKL-UHFFFAOYSA-N
XLogP3.62
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 53.62
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

3,5-dichloro-N-methyl-6-(4-nitrophenyl)sulfanylpyridin-2-amine
CID 102761369
5-chloro-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890456
5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
CID 107765527
4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine
CID 63730820
5-chloro-N-ethyl-4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80871947
5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
CID 80884924
5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62886006
N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
CID 80878989
4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
CID 80893337
5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
CID 114793007
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
N-ethyl-5-fluoro-4-phenylsulfanylpyrimidin-2-amine
CID 80887336

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine (CID 80883945) is 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine is CCNc1ncc(Cl)c(Sc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
The InChIKey is NPSVRIWVICKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-2-14-12-15-7-10(13)11(16-12)20-9-5-3-8(4-6-9)17(18)19/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine?
5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine has a molecular weight of 310.77 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 80883945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).