2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

C12H11ClN4O2S — CID 115331110

IUPAC2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H11ClN4O2S/c1-7-4-11(14)16-12(15-7)20-6-8-2-3-9(17(18)19)5-10(8)13/h2-5H,6H2,1H3,(H2,14,15,16)
InChIKeyUCVUFXIIVWFMLB-UHFFFAOYSA-N
MW310.77 g/mol
LogP3.22
Rot. Bonds4

About 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 115331110) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID115331110
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H11ClN4O2S/c1-7-4-11(14)16-12(15-7)20-6-8-2-3-9(17(18)19)5-10(8)13/h2-5H,6H2,1H3,(H2,14,15,16)
InChIKeyUCVUFXIIVWFMLB-UHFFFAOYSA-N
XLogP3.22
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 53.22
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

2-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 106864097
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115598150
4-amino-2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135501641
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678511
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 65041371
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 62251379
6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine
CID 130727688
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 115331110) is 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is UCVUFXIIVWFMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-7-4-11(14)16-12(15-7)20-6-8-2-3-9(17(18)19)5-10(8)13/h2-5H,6H2,1H3,(H2,14,15,16).
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 310.77 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 115331110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).