2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

C10H6Cl2N4O2S — CID 133324022

IUPAC2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESNc1nc(Sc2ccc(Cl)c(Cl)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H6Cl2N4O2S/c11-6-2-1-5(3-7(6)12)19-10-14-4-8(16(17)18)9(13)15-10/h1-4H,(H2,13,14,15)
InChIKeyRLFPPZVOUGEODW-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.42
Rot. Bonds3

About 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 133324022) has the molecular formula C10H6Cl2N4O2S and a molecular weight of 317.16 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID133324022
Molecular FormulaC10H6Cl2N4O2S
Molecular Weight317.16 g/mol
Exact Mass315.96
IUPAC Name2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESNc1nc(Sc2ccc(Cl)c(Cl)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H6Cl2N4O2S/c11-6-2-1-5(3-7(6)12)19-10-14-4-8(16(17)18)9(13)15-10/h1-4H,(H2,13,14,15)
InChIKeyRLFPPZVOUGEODW-UHFFFAOYSA-N
XLogP3.42
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 53.42
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

5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 56761364
5,6-dichloro-3-nitropyridin-2-amine
CID 15392047
2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid
CID 90150846
2-[[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methylsulfanyl]-5-nitropyrimidin-4-amine
CID 122153866
5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
CID 106752170
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
4-(2-chloro-5-fluorophenyl)-5-nitropyrimidin-2-amine
CID 114044646
ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31830535
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 134007604

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 133324022) is 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is Nc1nc(Sc2ccc(Cl)c(Cl)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is RLFPPZVOUGEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O2S/c11-6-2-1-5(3-7(6)12)19-10-14-4-8(16(17)18)9(13)15-10/h1-4H,(H2,13,14,15).
What are the key properties of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 317.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 133324022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).