N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine

C18H24BrN3S — CID 10786789

IUPACN-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(C)n1)c1c(Br)cc(C(C)C)cc1SC
InChIInChI=1S/C18H24BrN3S/c1-7-22(18-20-12(4)8-13(5)21-18)17-15(19)9-14(11(2)3)10-16(17)23-6/h8-11H,7H2,1-6H3
InChIKeyWBFVZOVMUBLRQV-UHFFFAOYSA-N
MW394.38 g/mol
LogP5.86
Rot. Bonds5

About N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine

N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine (PubChem CID 10786789) has the molecular formula C18H24BrN3S and a molecular weight of 394.38 g/mol. Its IUPAC name is N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine
PubChem CID10786789
Molecular FormulaC18H24BrN3S
Molecular Weight394.38 g/mol
Exact Mass393.09
IUPAC NameN-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(C)n1)c1c(Br)cc(C(C)C)cc1SC
InChIInChI=1S/C18H24BrN3S/c1-7-22(18-20-12(4)8-13(5)21-18)17-15(19)9-14(11(2)3)10-16(17)23-6/h8-11H,7H2,1-6H3
InChIKeyWBFVZOVMUBLRQV-UHFFFAOYSA-N
XLogP5.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Bromo-4-tert-butyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-ethyl-amine
CID 10498852
(2-Bromo-4-isopropyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-methyl-amine
CID 10616689
(2-Bromo-4-butyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-ethyl-amine
CID 10666336
(2-Bromo-4-isopropyl-phenyl)-(4,6-diethyl-pyrimidin-2-yl)-ethyl-amine
CID 10667231
(4,6-Dimethyl-pyrimidin-2-yl)-ethyl-(4-isopropyl-2-methylsulfanyl-phenyl)-amine
CID 10686839
(2-Bromo-4-isopropyl-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-ethyl-amine
CID 10831554
(2-Bromo-4-methylsulfanyl-phenyl)-ethyl-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amine
CID 15490822
(2-Bromo-4-isopropyl-phenyl)-ethyl-(4-methyl-6-o-tolyl-pyrimidin-2-yl)-amine
CID 18691318
2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-(cyclopropylmethyl)-2-N-ethyl-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 10026532
4-N-benzyl-2-N-(2-bromo-4-propan-2-ylphenyl)-2-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 10647940
2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 10717634
(2-Bromo-4-isopropyl-phenyl)-ethyl-(4-methyl-6-piperidin-1-yl-pyrimidin-2-yl)-amine
CID 10811877

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine (CID 10786789) is N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine is CCN(c1nc(C)cc(C)n1)c1c(Br)cc(C(C)C)cc1SC.
What is the InChIKey of N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
The InChIKey is WBFVZOVMUBLRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3S/c1-7-22(18-20-12(4)8-13(5)21-18)17-15(19)9-14(11(2)3)10-16(17)23-6/h8-11H,7H2,1-6H3.
What are the key properties of N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine has a molecular weight of 394.38 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-methylsulfanyl-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 10786789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).