5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

C13H13BrClN3OS — CID 66300753

IUPAC5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(CSc2ccc(Cl)cc2)nc(N)c1Br
InChIInChI=1S/C13H13BrClN3OS/c1-19-6-10-12(14)13(16)18-11(17-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H2,16,17,18)
InChIKeyQTWQULNUGXRRNN-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.91
Rot. Bonds5

About 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66300753) has the molecular formula C13H13BrClN3OS and a molecular weight of 374.69 g/mol. Its IUPAC name is 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66300753
Molecular FormulaC13H13BrClN3OS
Molecular Weight374.69 g/mol
Exact Mass372.97
IUPAC Name5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(CSc2ccc(Cl)cc2)nc(N)c1Br
InChIInChI=1S/C13H13BrClN3OS/c1-19-6-10-12(14)13(16)18-11(17-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H2,16,17,18)
InChIKeyQTWQULNUGXRRNN-UHFFFAOYSA-N
XLogP3.91
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-4-chloro-6-(methoxymethyl)pyrimidine
CID 66293237
5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66299180
5-bromo-2-[(2-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66299959
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine
CID 66300013
5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine
CID 66293358
5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-6-propylpyrimidin-4-amine
CID 66305541
5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480630
4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 2746148
2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 66143223
5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 102617853
2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66302611
2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66307765

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (CID 66300753) is 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1nc(CSc2ccc(Cl)cc2)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is QTWQULNUGXRRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3OS/c1-19-6-10-12(14)13(16)18-11(17-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H2,16,17,18).
What are the key properties of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 374.69 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66300753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).