5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

C9H11BrClN3S — CID 106431867

IUPAC5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C9H11BrClN3S/c1-2-4-15-5-3-12-8-7(10)6-13-9(11)14-8/h2,6H,1,3-5H2,(H,12,13,14)
InChIKeyUAUVNYVFYPPYGC-UHFFFAOYSA-N
MW308.63 g/mol
LogP3.22
Rot. Bonds6

About 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (PubChem CID 106431867) has the molecular formula C9H11BrClN3S and a molecular weight of 308.63 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
PubChem CID106431867
Molecular FormulaC9H11BrClN3S
Molecular Weight308.63 g/mol
Exact Mass306.95
IUPAC Name5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1nc(Cl)ncc1Br
InChIInChI=1S/C9H11BrClN3S/c1-2-4-15-5-3-12-8-7(10)6-13-9(11)14-8/h2,6H,1,3-5H2,(H,12,13,14)
InChIKeyUAUVNYVFYPPYGC-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-propylpyrimidin-4-amine
CID 53485997
5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
CID 79073107
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
CID 79073499
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
N-(5-bromo-2-chloropyrimidin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 79073683
5-bromo-2-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyrimidin-4-amine
CID 106197318
6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine
CID 106431886
5-bromo-2-chloro-N-[2-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine
CID 79073377
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol
CID 79076702
5-bromo-N-(2-prop-2-enylsulfanylethyl)pyridin-3-amine
CID 103702794
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 113411617
N-but-3-enyl-2-chloro-5-fluoropyrimidin-4-amine
CID 106196178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (CID 106431867) is 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is C=CCSCCNc1nc(Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is UAUVNYVFYPPYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3S/c1-2-4-15-5-3-12-8-7(10)6-13-9(11)14-8/h2,6H,1,3-5H2,(H,12,13,14).
What are the key properties of 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 308.63 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106431867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).