6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine

C7H9ClN4O2S — CID 71463940

IUPAC6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(N)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H9ClN4O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3,(H2,9,10,11)
InChIKeyHYPNPORTLYFXRF-UHFFFAOYSA-N
MW248.69 g/mol
LogP2.12
Rot. Bonds4

About 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine

6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine (PubChem CID 71463940) has the molecular formula C7H9ClN4O2S and a molecular weight of 248.69 g/mol. Its IUPAC name is 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine
PubChem CID71463940
Molecular FormulaC7H9ClN4O2S
Molecular Weight248.69 g/mol
Exact Mass248.01
IUPAC Name6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(N)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H9ClN4O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3,(H2,9,10,11)
InChIKeyHYPNPORTLYFXRF-UHFFFAOYSA-N
XLogP2.12
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 52.12
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

4,6-Dichloro-5-nitro-2-(propylthio)pyrimidine
CID 22268924
4,6-Dichloro-2-(methylthio)-5-nitropyrimidine
CID 11345458
4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
CID 11436336
2-Methylsulphenyl-4,6-bis(methylamino)-5-nitro-pyrimidine
CID 21077589
6-Chloro-5-nitropyrimidine-2,4-diamine
CID 250449
2-(Methylthio)-5-nitropyrimidine-4,6-diamine
CID 13558028
6-Chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 89094226
CID 22268938
CID 22268938
6-Chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine-4,5-diamine
CID 141433924
6-Chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
CID 141433925
5-Nitroso-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine-4,6-diamine
CID 141513056
5-Nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine-4,6-diamine
CID 141513060

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine (CID 71463940) is 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine is CCCSc1nc(N)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The InChIKey is HYPNPORTLYFXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3,(H2,9,10,11).
What are the key properties of 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine has a molecular weight of 248.69 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 71463940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).