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

C18H21ClFN3O2S — CID 2729979

IUPAC[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCCCc1c(C)nc(SCc2c(F)cccc2Cl)nc1OC(=O)N(C)C
InChIInChI=1S/C18H21ClFN3O2S/c1-5-7-12-11(2)21-17(22-16(12)25-18(24)23(3)4)26-10-13-14(19)8-6-9-15(13)20/h6,8-9H,5,7,10H2,1-4H3
InChIKeyKJMQPZMNHGPKLD-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.88
Rot. Bonds6

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

[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2729979) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2729979
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCCCc1c(C)nc(SCc2c(F)cccc2Cl)nc1OC(=O)N(C)C
InChIInChI=1S/C18H21ClFN3O2S/c1-5-7-12-11(2)21-17(22-16(12)25-18(24)23(3)4)26-10-13-14(19)8-6-9-15(13)20/h6,8-9H,5,7,10H2,1-4H3
InChIKeyKJMQPZMNHGPKLD-UHFFFAOYSA-N
XLogP4.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinyl N,N-dimethylcarbamate
CID 2729989
2-[(2,6-dichlorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate
CID 2730045
2-(3-chloro-4-methylphenyl)-6-methyl-4-pyrimidinyl N,N-dimethylcarbamate
CID 2730443
Carbamic acid, N,N-dimethyl-, 2-(2-chloro-6-fluorobenzylthio)-5,6-dimethyl-4-pyrimidyl ester
CID 551843
[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730367
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2729974
2-(2-Chloro-6-fluoro-phenyl)-3-(4-methoxy-6-methyl-pyrimidin-2-yl)thiazolidin-4-one
CID 3012196
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730803
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate
CID 2730807
2-((2-Chloro-6-fluorobenzyl)sulfanyl)-4-ethoxy-6-phenylpyrimidine
CID 633076
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730398
[2-(3-chloro-4-fluorophenyl)-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730166

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 2729979) is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate is CCCc1c(C)nc(SCc2c(F)cccc2Cl)nc1OC(=O)N(C)C.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is KJMQPZMNHGPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2S/c1-5-7-12-11(2)21-17(22-16(12)25-18(24)23(3)4)26-10-13-14(19)8-6-9-15(13)20/h6,8-9H,5,7,10H2,1-4H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 397.90 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2729979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).