[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate

C18H17ClFN3O2S — CID 2730367

IUPAC[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC#CCSc1nc(C)c(Cc2c(F)cccc2Cl)c(OC(=O)N(C)C)n1
InChIInChI=1S/C18H17ClFN3O2S/c1-5-9-26-17-21-11(2)12(16(22-17)25-18(24)23(3)4)10-13-14(19)7-6-8-15(13)20/h1,6-8H,9-10H2,2-4H3
InChIKeyDEXLNSYSVGQSMK-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.95
Rot. Bonds5

About [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate

[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730367) has the molecular formula C18H17ClFN3O2S and a molecular weight of 393.87 g/mol. Its IUPAC name is [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730367
Molecular FormulaC18H17ClFN3O2S
Molecular Weight393.87 g/mol
Exact Mass393.07
IUPAC Name[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC#CCSc1nc(C)c(Cc2c(F)cccc2Cl)c(OC(=O)N(C)C)n1
InChIInChI=1S/C18H17ClFN3O2S/c1-5-9-26-17-21-11(2)12(16(22-17)25-18(24)23(3)4)10-13-14(19)7-6-8-15(13)20/h1,6-8H,9-10H2,2-4H3
InChIKeyDEXLNSYSVGQSMK-UHFFFAOYSA-N
XLogP3.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730367) is [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate is C#CCSc1nc(C)c(Cc2c(F)cccc2Cl)c(OC(=O)N(C)C)n1.
What is the InChIKey of [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is DEXLNSYSVGQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S/c1-5-9-26-17-21-11(2)12(16(22-17)25-18(24)23(3)4)10-13-14(19)7-6-8-15(13)20/h1,6-8H,9-10H2,2-4H3.
What are the key properties of [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate?
[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 393.87 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2730367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).