4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

C13H13N3O2S — CID 572519

IUPAC4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N3O2S/c1-9-7-10(2)15-13(14-9)19-8-11-3-5-12(6-4-11)16(17)18/h3-7H,8H2,1-2H3
InChIKeyVRRVTSNVLDQZGZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.29
Rot. Bonds4

About 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (PubChem CID 572519) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
PubChem CID572519
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N3O2S/c1-9-7-10(2)15-13(14-9)19-8-11-3-5-12(6-4-11)16(17)18/h3-7H,8H2,1-2H3
InChIKeyVRRVTSNVLDQZGZ-UHFFFAOYSA-N
XLogP3.29
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 3474733
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
4,6-Dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884699
BW 49-371
CID 134619
2-{[2-(Benzylsulfonyl)ethyl]sulfanyl}-4,6-dimethylpyrimidine
CID 675677
4-Methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
(4,6-Dimethylpyrimidin-2-yl)(3-nitrobenzyl)cyanamide
CID 893516
(4,6-Dimethylpyrimidin-2-yl)-[(4-nitrophenyl)methyl]cyanamide
CID 893949
4,6,8-Trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 898961
N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3962544
(4,6-Dimethylpyrimidin-2-yl)(2-methyl-5-nitrophenyl)amine, chloride
CID 2967317
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(1E)-1-(4-nitrophenyl)ethylidene]acetohydrazide
CID 5521883

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (CID 572519) is 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is Cc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The InChIKey is VRRVTSNVLDQZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-10(2)15-13(14-9)19-8-11-3-5-12(6-4-11)16(17)18/h3-7H,8H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine has a molecular weight of 275.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 572519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).