1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine

C15H18BrN3S — CID 66055534

IUPAC1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(CSc2ccc(Br)cc2)nc1
InChIInChI=1S/C15H18BrN3S/c1-2-13(17)7-11-8-18-15(19-9-11)10-20-14-5-3-12(16)4-6-14/h3-6,8-9,13H,2,7,10,17H2,1H3
InChIKeyUYFVPVGELSUTNF-UHFFFAOYSA-N
MW352.30 g/mol
LogP3.81
Rot. Bonds6

About 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine

1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine (PubChem CID 66055534) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
PubChem CID66055534
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(CSc2ccc(Br)cc2)nc1
InChIInChI=1S/C15H18BrN3S/c1-2-13(17)7-11-8-18-15(19-9-11)10-20-14-5-3-12(16)4-6-14/h3-6,8-9,13H,2,7,10,17H2,1H3
InChIKeyUYFVPVGELSUTNF-UHFFFAOYSA-N
XLogP3.81
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
The IUPAC name of 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine (CID 66055534) is 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine.
What is the SMILES notation for 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
The canonical SMILES for 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine is CCC(N)Cc1cnc(CSc2ccc(Br)cc2)nc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
The InChIKey is UYFVPVGELSUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-2-13(17)7-11-8-18-15(19-9-11)10-20-14-5-3-12(16)4-6-14/h3-6,8-9,13H,2,7,10,17H2,1H3.
What are the key properties of 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine has a molecular weight of 352.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine is sourced from PubChem (CID 66055534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).