methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

C15H17N3O4S2 — CID 15758671

IUPACmethyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(SC)=NC1c1cccc([N+](=O)[O-])c1SC
InChIInChI=1S/C15H17N3O4S2/c1-8-11(14(19)22-2)12(17-15(16-8)24-4)9-6-5-7-10(18(20)21)13(9)23-3/h5-7,12H,1-4H3,(H,16,17)
InChIKeyKMFKCFMOHRCDDA-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.13
Rot. Bonds4

About methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15758671) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15758671
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Namemethyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(SC)=NC1c1cccc([N+](=O)[O-])c1SC
InChIInChI=1S/C15H17N3O4S2/c1-8-11(14(19)22-2)12(17-15(16-8)24-4)9-6-5-7-10(18(20)21)13(9)23-3/h5-7,12H,1-4H3,(H,16,17)
InChIKeyKMFKCFMOHRCDDA-UHFFFAOYSA-N
XLogP3.13
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.13
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 methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 15758671) is methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(SC)=NC1c1cccc([N+](=O)[O-])c1SC.
What is the InChIKey of methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is KMFKCFMOHRCDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-8-11(14(19)22-2)12(17-15(16-8)24-4)9-6-5-7-10(18(20)21)13(9)23-3/h5-7,12H,1-4H3,(H,16,17).
What are the key properties of methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15758671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).