N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine

C9H9N5O2S2 — CID 113221502

IUPACN-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2nc(C)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S2/c1-5-3-17-9(13-5)18-8-6(14(15)16)7(10-2)11-4-12-8/h3-4H,1-2H3,(H,10,11,12)
InChIKeyPMWKASCCSHXCFU-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.34
Rot. Bonds4

About N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine

N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine (PubChem CID 113221502) has the molecular formula C9H9N5O2S2 and a molecular weight of 283.34 g/mol. Its IUPAC name is N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
PubChem CID113221502
Molecular FormulaC9H9N5O2S2
Molecular Weight283.34 g/mol
Exact Mass283.02
IUPAC NameN-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2nc(C)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S2/c1-5-3-17-9(13-5)18-8-6(14(15)16)7(10-2)11-4-12-8/h3-4H,1-2H3,(H,10,11,12)
InChIKeyPMWKASCCSHXCFU-UHFFFAOYSA-N
XLogP2.34
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine (CID 113221502) is N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine is CNc1ncnc(Sc2nc(C)cs2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The InChIKey is PMWKASCCSHXCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S2/c1-5-3-17-9(13-5)18-8-6(14(15)16)7(10-2)11-4-12-8/h3-4H,1-2H3,(H,10,11,12).
What are the key properties of N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine has a molecular weight of 283.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 113221502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).