5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine

C10H16BrN3OS — CID 106997923

IUPAC5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine
SMILESCOc1nc(NCCC(C)SC)ncc1Br
InChIInChI=1S/C10H16BrN3OS/c1-7(16-3)4-5-12-10-13-6-8(11)9(14-10)15-2/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyXACBXEYBEWVCNS-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.80
Rot. Bonds6

About 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine

5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine (PubChem CID 106997923) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine
PubChem CID106997923
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC Name5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine
SMILESCOc1nc(NCCC(C)SC)ncc1Br
InChIInChI=1S/C10H16BrN3OS/c1-7(16-3)4-5-12-10-13-6-8(11)9(14-10)15-2/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyXACBXEYBEWVCNS-UHFFFAOYSA-N
XLogP2.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine (CID 106997923) is 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine is COc1nc(NCCC(C)SC)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine?
The InChIKey is XACBXEYBEWVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-7(16-3)4-5-12-10-13-6-8(11)9(14-10)15-2/h6-7H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine?
5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine has a molecular weight of 306.23 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine is sourced from PubChem (CID 106997923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).