5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine

C12H20BrN3O2S — CID 130302524

IUPAC5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCCOC(CCNc1nc(SC)ncc1Br)OCC
InChIInChI=1S/C12H20BrN3O2S/c1-4-17-10(18-5-2)6-7-14-11-9(13)8-15-12(16-11)19-3/h8,10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyHWMWCWIHQXPZDX-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.16
Rot. Bonds9

About 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine

5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 130302524) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID130302524
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCCOC(CCNc1nc(SC)ncc1Br)OCC
InChIInChI=1S/C12H20BrN3O2S/c1-4-17-10(18-5-2)6-7-14-11-9(13)8-15-12(16-11)19-3/h8,10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyHWMWCWIHQXPZDX-UHFFFAOYSA-N
XLogP3.16
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-methylsulfanylpyrimidin-4-yl)oxyphosphane
CID 71229136
2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline
CID 81093418
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
5-bromo-4-fluoro-2-methylsulfanylpyrimidine
CID 167727810
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
CID 79073499
5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride
CID 54603924
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
[4-(butylamino)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 10656911
5-bromo-2-chloro-N-propylpyrimidin-4-amine
CID 53485997
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-1-methoxybutan-2-ol
CID 106248797
5-bromo-2-methylsulfanyl-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine
CID 58177241

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine (CID 130302524) is 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine is CCOC(CCNc1nc(SC)ncc1Br)OCC.
What is the InChIKey of 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is HWMWCWIHQXPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-4-17-10(18-5-2)6-7-14-11-9(13)8-15-12(16-11)19-3/h8,10H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine?
5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 350.28 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,3-diethoxypropyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 130302524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).