methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate

C16H16ClN3O4S — CID 59497071

IUPACmethyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc(SCc2ccc([N+](=O)[O-])c(C)c2)nc1Cl
InChIInChI=1S/C16H16ClN3O4S/c1-9-6-11(4-5-13(9)20(22)23)8-25-16-18-10(2)12(15(17)19-16)7-14(21)24-3/h4-6H,7-8H2,1-3H3
InChIKeyLOKSRDWEVZHSHT-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate

methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate (PubChem CID 59497071) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate
PubChem CID59497071
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Namemethyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc(SCc2ccc([N+](=O)[O-])c(C)c2)nc1Cl
InChIInChI=1S/C16H16ClN3O4S/c1-9-6-11(4-5-13(9)20(22)23)8-25-16-18-10(2)12(15(17)19-16)7-14(21)24-3/h4-6H,7-8H2,1-3H3
InChIKeyLOKSRDWEVZHSHT-UHFFFAOYSA-N
XLogP3.66
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate (CID 59497071) is methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate is COC(=O)Cc1c(C)nc(SCc2ccc([N+](=O)[O-])c(C)c2)nc1Cl.
What is the InChIKey of methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
The InChIKey is LOKSRDWEVZHSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-9-6-11(4-5-13(9)20(22)23)8-25-16-18-10(2)12(15(17)19-16)7-14(21)24-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate has a molecular weight of 381.84 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 59497071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).