6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C16H17F3N4O2S — CID 162613124

IUPAC6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCCCSc1nc(C)c([N+](=O)[O-])c(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H17F3N4O2S/c1-3-8-26-15-21-10(2)13(23(24)25)14(22-15)20-9-11-4-6-12(7-5-11)16(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,21,22)
InChIKeyJEQOZVRSSFHKIM-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.83
Rot. Bonds7

About 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 162613124) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID162613124
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCCCSc1nc(C)c([N+](=O)[O-])c(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H17F3N4O2S/c1-3-8-26-15-21-10(2)13(23(24)25)14(22-15)20-9-11-4-6-12(7-5-11)16(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,21,22)
InChIKeyJEQOZVRSSFHKIM-UHFFFAOYSA-N
XLogP4.83
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 162613124) is 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is CCCSc1nc(C)c([N+](=O)[O-])c(NCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is JEQOZVRSSFHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-3-8-26-15-21-10(2)13(23(24)25)14(22-15)20-9-11-4-6-12(7-5-11)16(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,21,22).
What are the key properties of 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 386.40 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 162613124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).