2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine

C11H12ClN7O2S — CID 122153866

IUPAC2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine
SMILESCN(C)c1ncnc(Cl)c1CSc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C11H12ClN7O2S/c1-18(2)10-6(8(12)15-5-16-10)4-22-11-14-3-7(19(20)21)9(13)17-11/h3,5H,4H2,1-2H3,(H2,13,14,17)
InChIKeyPDKIWJRENBFKKN-UHFFFAOYSA-N
MW341.78 g/mol
LogP1.77
Rot. Bonds5

About 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine

2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine (PubChem CID 122153866) has the molecular formula C11H12ClN7O2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine
PubChem CID122153866
Molecular FormulaC11H12ClN7O2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine
SMILESCN(C)c1ncnc(Cl)c1CSc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C11H12ClN7O2S/c1-18(2)10-6(8(12)15-5-16-10)4-22-11-14-3-7(19(20)21)9(13)17-11/h3,5H,4H2,1-2H3,(H2,13,14,17)
InChIKeyPDKIWJRENBFKKN-UHFFFAOYSA-N
XLogP1.77
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 133324022
2-N-methyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
CID 71945245
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 56761364
2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate
CID 159220517
4-chloro-N-ethyl-N-methyl-5-nitropyrimidin-2-amine
CID 122400785
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
5,6-dichloro-3-nitropyridin-2-amine
CID 15392047
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine (CID 122153866) is 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine is CN(C)c1ncnc(Cl)c1CSc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine?
The InChIKey is PDKIWJRENBFKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7O2S/c1-18(2)10-6(8(12)15-5-16-10)4-22-11-14-3-7(19(20)21)9(13)17-11/h3,5H,4H2,1-2H3,(H2,13,14,17).
What are the key properties of 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine?
2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine has a molecular weight of 341.78 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 122153866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).