3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine

C12H17BrClN3S — CID 103595140

IUPAC3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine
SMILESCC(C)c1nc(C2CSCCN2C)nc(Cl)c1Br
InChIInChI=1S/C12H17BrClN3S/c1-7(2)10-9(13)11(14)16-12(15-10)8-6-18-5-4-17(8)3/h7-8H,4-6H2,1-3H3
InChIKeyPQTWKARCHANZFF-UHFFFAOYSA-N
MW350.71 g/mol
LogP3.74
Rot. Bonds2

About 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine

3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine (PubChem CID 103595140) has the molecular formula C12H17BrClN3S and a molecular weight of 350.71 g/mol. Its IUPAC name is 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine.

Molecular Properties

Compound Name3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine
PubChem CID103595140
Molecular FormulaC12H17BrClN3S
Molecular Weight350.71 g/mol
Exact Mass349.00
IUPAC Name3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine
SMILESCC(C)c1nc(C2CSCCN2C)nc(Cl)c1Br
InChIInChI=1S/C12H17BrClN3S/c1-7(2)10-9(13)11(14)16-12(15-10)8-6-18-5-4-17(8)3/h7-8H,4-6H2,1-3H3
InChIKeyPQTWKARCHANZFF-UHFFFAOYSA-N
XLogP3.74
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine
CID 103595131
4-methyl-3-(4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)thiomorpholine
CID 106446235
3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine
CID 103595121
5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine
CID 80603976
3-[5-(1-chloroethyl)-4-methylpyrimidin-2-yl]-4-methylthiomorpholine
CID 106445947
3-[4,6-dimethyl-2-(4-methylthiomorpholin-3-yl)pyrimidin-5-yl]-2-methylpropan-1-amine
CID 106445974
3-(4-methylthiomorpholin-3-yl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 106445899
3-(5-iodo-1,2,4-thiadiazol-3-yl)-4-methylthiomorpholine
CID 106446173
4-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)thiomorpholine
CID 106446196
5-bromo-4-chloro-2-(1,4-dioxan-2-yl)-6-propan-2-ylpyrimidine
CID 66292604
5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
CID 103595085
N-[[4,6-dimethyl-2-(4-methylthiomorpholin-3-yl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine
CID 106445969

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine?
The IUPAC name of 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine (CID 103595140) is 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine.
What is the SMILES notation for 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine?
The canonical SMILES for 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine is CC(C)c1nc(C2CSCCN2C)nc(Cl)c1Br.
What is the InChIKey of 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine?
The InChIKey is PQTWKARCHANZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3S/c1-7(2)10-9(13)11(14)16-12(15-10)8-6-18-5-4-17(8)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine?
3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine has a molecular weight of 350.71 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine is sourced from PubChem (CID 103595140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).