5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

C16H18BrN3S — CID 66304381

IUPAC5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(C)cc2)nc(C2CC2)c1Br
InChIInChI=1S/C16H18BrN3S/c1-10-3-7-12(8-4-10)21-9-13-19-15(11-5-6-11)14(17)16(18-2)20-13/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,19,20)
InChIKeyQYJPXISRYAIJTQ-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.76
Rot. Bonds5

About 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 66304381) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID66304381
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC Name5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(C)cc2)nc(C2CC2)c1Br
InChIInChI=1S/C16H18BrN3S/c1-10-3-7-12(8-4-10)21-9-13-19-15(11-5-6-11)14(17)16(18-2)20-13/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,19,20)
InChIKeyQYJPXISRYAIJTQ-UHFFFAOYSA-N
XLogP4.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (CID 66304381) is 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is CNc1nc(CSc2ccc(C)cc2)nc(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is QYJPXISRYAIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3S/c1-10-3-7-12(8-4-10)21-9-13-19-15(11-5-6-11)14(17)16(18-2)20-13/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 364.31 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 66304381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).