5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione

C11H17BrN2OS — CID 106479028

IUPAC5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC(CC)(OC)c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C11H17BrN2OS/c1-5-11(6-2,15-4)10-13-7(3)8(12)9(16)14-10/h5-6H2,1-4H3,(H,13,14,16)
InChIKeyNIZKMGUREJBEES-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.87
Rot. Bonds4

About 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479028) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479028
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC(CC)(OC)c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C11H17BrN2OS/c1-5-11(6-2,15-4)10-13-7(3)8(12)9(16)14-10/h5-6H2,1-4H3,(H,13,14,16)
InChIKeyNIZKMGUREJBEES-UHFFFAOYSA-N
XLogP3.87
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475604
2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475683
2-(2-methoxybutan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475689
2-(2-ethoxybutan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476628
2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476629
2-(3-ethoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476707
2-(1-methoxycyclobutyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476708
2-(2-methoxybutan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476713
2-(2-methoxypropan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476735
5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106476867
5-bromo-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106478995
5-bromo-2-(2-ethoxybutan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479027

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479028) is 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione is CCC(CC)(OC)c1nc(=S)c(Br)c(C)[nH]1.
What is the InChIKey of 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is NIZKMGUREJBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-5-11(6-2,15-4)10-13-7(3)8(12)9(16)14-10/h5-6H2,1-4H3,(H,13,14,16).
What are the key properties of 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 305.24 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).