5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine

C15H15BrCl2N2S — CID 79431673

IUPAC5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCC(C)CSCc1nc(Cl)c(-c2cccc(Br)c2)c(Cl)n1
InChIInChI=1S/C15H15BrCl2N2S/c1-9(2)7-21-8-12-19-14(17)13(15(18)20-12)10-4-3-5-11(16)6-10/h3-6,9H,7-8H2,1-2H3
InChIKeyQTOSXCPVULWGON-UHFFFAOYSA-N
MW406.18 g/mol
LogP6.10
Rot. Bonds5

About 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine

5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine (PubChem CID 79431673) has the molecular formula C15H15BrCl2N2S and a molecular weight of 406.18 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
PubChem CID79431673
Molecular FormulaC15H15BrCl2N2S
Molecular Weight406.18 g/mol
Exact Mass403.95
IUPAC Name5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCC(C)CSCc1nc(Cl)c(-c2cccc(Br)c2)c(Cl)n1
InChIInChI=1S/C15H15BrCl2N2S/c1-9(2)7-21-8-12-19-14(17)13(15(18)20-12)10-4-3-5-11(16)6-10/h3-6,9H,7-8H2,1-2H3
InChIKeyQTOSXCPVULWGON-UHFFFAOYSA-N
XLogP6.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.18
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-dichloro-5-(3-methylphenyl)-2-(2-methylpropylsulfanylmethyl)pyrimidine
CID 79422283
5-(3-bromophenyl)-4,6-dichloro-2-(3-methylbutyl)pyrimidine
CID 79440504
5-(3-bromophenyl)-4,6-dichloro-2-ethylpyrimidine
CID 79440116
5-bromo-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
CID 66317448
5-(3-bromophenyl)-2-tert-butyl-4,6-dichloropyrimidine
CID 79440195
5-(3-bromophenyl)-4,6-dichloro-2-pyridin-3-ylpyrimidine
CID 79431669
4-(3-bromophenyl)-3,5-dichloro-1H-pyrazole
CID 91806452
2-[5-(3-bromophenyl)-4,6-dichloropyrimidin-2-yl]-4-methyl-1,3-thiazole
CID 104771000
5-(3-bromophenyl)-4,6-dichloro-2-(5-chlorothiophen-2-yl)pyrimidine
CID 79431944
4,6-dichloro-2-ethyl-5-(3-methylphenyl)pyrimidine
CID 79417714
2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine
CID 65431005
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine (CID 79431673) is 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine is CC(C)CSCc1nc(Cl)c(-c2cccc(Br)c2)c(Cl)n1.
What is the InChIKey of 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The InChIKey is QTOSXCPVULWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrCl2N2S/c1-9(2)7-21-8-12-19-14(17)13(15(18)20-12)10-4-3-5-11(16)6-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine?
5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine has a molecular weight of 406.18 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4,6-dichloro-2-(2-methylpropylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 79431673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).