5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine

C9H14BrN3O2S — CID 130303560

IUPAC5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOC(CNc1nc(SC)ncc1Br)OC
InChIInChI=1S/C9H14BrN3O2S/c1-14-7(15-2)5-11-8-6(10)4-12-9(13-8)16-3/h4,7H,5H2,1-3H3,(H,11,12,13)
InChIKeyJTYJQFPBUXIDJW-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.99
Rot. Bonds6

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

5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 130303560) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID130303560
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC Name5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOC(CNc1nc(SC)ncc1Br)OC
InChIInChI=1S/C9H14BrN3O2S/c1-14-7(15-2)5-11-8-6(10)4-12-9(13-8)16-3/h4,7H,5H2,1-3H3,(H,11,12,13)
InChIKeyJTYJQFPBUXIDJW-UHFFFAOYSA-N
XLogP1.99
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.99
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-N,4-N-bis(2-methoxyethyl)pyrimidine-2,4-diamine
CID 126805552
N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 168893913
2-chloro-N-(2,2-dimethoxyethyl)-5-fluoropyrimidin-4-amine
CID 106197167
5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine
CID 4036586
5-bromo-2-chloro-N-(2,2-dimethoxyethyl)pyrimidin-4-amine
CID 16414241
5-bromo-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 58796082
(5-Bromo-2-chloro-pyrimidin-4-yl)-(2-methoxy-ethyl)-amine
CID 58796593
5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine
CID 58890917
5-bromo-2-chloro-N-(1,1,3-trimethoxypropan-2-yl)pyrimidin-4-amine
CID 58891159
5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine
CID 58891381
5-bromo-2-chloro-N-[(2S)-1-methoxypropan-2-yl]pyrimidin-4-amine
CID 58891402
5-bromo-2-chloro-N-(1-methoxypropan-2-yl)pyrimidin-4-amine
CID 72455052

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine (CID 130303560) is 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine is COC(CNc1nc(SC)ncc1Br)OC.
What is the InChIKey of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is JTYJQFPBUXIDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c1-14-7(15-2)5-11-8-6(10)4-12-9(13-8)16-3/h4,7H,5H2,1-3H3,(H,11,12,13).
What are the key properties of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine?
5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 308.20 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 130303560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).