6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

C9H11ClN4O2S — CID 106431901

IUPAC6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2S/c1-2-4-17-5-3-11-9-7(14(15)16)8(10)12-6-13-9/h2,6H,1,3-5H2,(H,11,12,13)
InChIKeyJPDGPIWCIWNJRF-UHFFFAOYSA-N
MW274.73 g/mol
LogP2.37
Rot. Bonds7

About 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (PubChem CID 106431901) has the molecular formula C9H11ClN4O2S and a molecular weight of 274.73 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
PubChem CID106431901
Molecular FormulaC9H11ClN4O2S
Molecular Weight274.73 g/mol
Exact Mass274.03
IUPAC Name6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2S/c1-2-4-17-5-3-11-9-7(14(15)16)8(10)12-6-13-9/h2,6H,1,3-5H2,(H,11,12,13)
InChIKeyJPDGPIWCIWNJRF-UHFFFAOYSA-N
XLogP2.37
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine
CID 106431886
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (CID 106431901) is 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is C=CCSCCNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is JPDGPIWCIWNJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2S/c1-2-4-17-5-3-11-9-7(14(15)16)8(10)12-6-13-9/h2,6H,1,3-5H2,(H,11,12,13).
What are the key properties of 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 274.73 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106431901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).