5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine

C12H16BrClN2OS — CID 66292018

IUPAC5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSC2CCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H16BrClN2OS/c1-17-6-9-11(13)12(14)16-10(15-9)7-18-8-4-2-3-5-8/h8H,2-7H2,1H3
InChIKeyQRZDYPKWNILZGW-UHFFFAOYSA-N
MW351.70 g/mol
LogP4.21
Rot. Bonds5

About 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine

5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine (PubChem CID 66292018) has the molecular formula C12H16BrClN2OS and a molecular weight of 351.70 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine
PubChem CID66292018
Molecular FormulaC12H16BrClN2OS
Molecular Weight351.70 g/mol
Exact Mass349.99
IUPAC Name5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSC2CCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H16BrClN2OS/c1-17-6-9-11(13)12(14)16-10(15-9)7-18-8-4-2-3-5-8/h8H,2-7H2,1H3
InChIKeyQRZDYPKWNILZGW-UHFFFAOYSA-N
XLogP4.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.70
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine (CID 66292018) is 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine is COCc1nc(CSC2CCCC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine?
The InChIKey is QRZDYPKWNILZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2OS/c1-17-6-9-11(13)12(14)16-10(15-9)7-18-8-4-2-3-5-8/h8H,2-7H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine?
5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine has a molecular weight of 351.70 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66292018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).