4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine

C12H13N5O2S — CID 80884456

IUPAC4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine
SMILESCCNc1cc(Sc2ccccc2[N+](=O)[O-])nc(N)n1
InChIInChI=1S/C12H13N5O2S/c1-2-14-10-7-11(16-12(13)15-10)20-9-6-4-3-5-8(9)17(18)19/h3-7H,2H2,1H3,(H3,13,14,15,16)
InChIKeyFCADUSXRQXFSMJ-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.55
Rot. Bonds5

About 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine

4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine (PubChem CID 80884456) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine
PubChem CID80884456
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine
SMILESCCNc1cc(Sc2ccccc2[N+](=O)[O-])nc(N)n1
InChIInChI=1S/C12H13N5O2S/c1-2-14-10-7-11(16-12(13)15-10)20-9-6-4-3-5-8(9)17(18)19/h3-7H,2H2,1H3,(H3,13,14,15,16)
InChIKeyFCADUSXRQXFSMJ-UHFFFAOYSA-N
XLogP2.55
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-nitrophenyl)sulfanyl-2-propylpyrimidin-4-yl]hydrazine
CID 80943848
[2-ethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-yl]hydrazine
CID 80939777
2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine
CID 62480994
[6-(2-nitrophenyl)sulfanylpyrazin-2-yl]hydrazine
CID 80921214
6-butan-2-ylsulfanyl-4-N-ethylpyrimidine-2,4-diamine
CID 80888448
N-ethyl-6-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62191593
N-ethyl-5-[(2-nitrophenyl)sulfanylmethyl]pyrazin-2-amine
CID 103059899
4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80870871
6-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-N-ethylpyrimidine-2,4-diamine
CID 80888807
3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785259
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315
4-hydrazinyl-6-(2-methoxyphenyl)sulfanylpyrimidin-2-amine
CID 80923485

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine (CID 80884456) is 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine is CCNc1cc(Sc2ccccc2[N+](=O)[O-])nc(N)n1.
What is the InChIKey of 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine?
The InChIKey is FCADUSXRQXFSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-2-14-10-7-11(16-12(13)15-10)20-9-6-4-3-5-8(9)17(18)19/h3-7H,2H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine?
4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine has a molecular weight of 291.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-(2-nitrophenyl)sulfanylpyrimidine-2,4-diamine is sourced from PubChem (CID 80884456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).