2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine

C8H11N3S — CID 18342756

IUPAC2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine
SMILESC/C=C/c1cnc(SC)nc1N
InChIInChI=1S/C8H11N3S/c1-3-4-6-5-10-8(12-2)11-7(6)9/h3-5H,1-2H3,(H2,9,10,11)/b4-3+
InChIKeyBKUQLNDLGSDSQM-ONEGZZNKSA-N
MW181.26 g/mol
LogP1.81
Rot. Bonds2

About 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine

2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine (PubChem CID 18342756) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine
PubChem CID18342756
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine
SMILESC/C=C/c1cnc(SC)nc1N
InChIInChI=1S/C8H11N3S/c1-3-4-6-5-10-8(12-2)11-7(6)9/h3-5H,1-2H3,(H2,9,10,11)/b4-3+
InChIKeyBKUQLNDLGSDSQM-ONEGZZNKSA-N
XLogP1.81
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine (CID 18342756) is 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine is C/C=C/c1cnc(SC)nc1N.
What is the InChIKey of 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine?
The InChIKey is BKUQLNDLGSDSQM-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11N3S/c1-3-4-6-5-10-8(12-2)11-7(6)9/h3-5H,1-2H3,(H2,9,10,11)/b4-3+.
What are the key properties of 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine?
2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine has a molecular weight of 181.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[(E)-prop-1-enyl]pyrimidin-4-amine is sourced from PubChem (CID 18342756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).