5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine

C15H17BrClN3S — CID 66301089

IUPAC5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(Cl)cc2)nc(C(C)C)c1Br
InChIInChI=1S/C15H17BrClN3S/c1-9(2)14-13(16)15(18-3)20-12(19-14)8-21-11-6-4-10(17)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19,20)
InChIKeyHFLPEEHDEQVNOL-UHFFFAOYSA-N
MW386.75 g/mol
LogP5.35
Rot. Bonds5

About 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine

5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66301089) has the molecular formula C15H17BrClN3S and a molecular weight of 386.75 g/mol. Its IUPAC name is 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
PubChem CID66301089
Molecular FormulaC15H17BrClN3S
Molecular Weight386.75 g/mol
Exact Mass385.00
IUPAC Name5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(Cl)cc2)nc(C(C)C)c1Br
InChIInChI=1S/C15H17BrClN3S/c1-9(2)14-13(16)15(18-3)20-12(19-14)8-21-11-6-4-10(17)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19,20)
InChIKeyHFLPEEHDEQVNOL-UHFFFAOYSA-N
XLogP5.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.75
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66298176
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66299315
5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300696
4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine
CID 66292619
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-N-methylpyrimidin-4-amine
CID 66301009
5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304381
5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine
CID 66293358
5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305916
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 66144604
5-bromo-2-[(2-methoxyphenyl)methyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66299705
5-bromo-2-[2-(diethylamino)ethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66301085
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66144009

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine (CID 66301089) is 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine is CNc1nc(CSc2ccc(Cl)cc2)nc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is HFLPEEHDEQVNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3S/c1-9(2)14-13(16)15(18-3)20-12(19-14)8-21-11-6-4-10(17)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19,20).
What are the key properties of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine?
5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 386.75 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66301089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).