5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

C10H16BrN3OS — CID 136971573

IUPAC5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCC(CSC)N(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyVPSNTBVUOAUCKS-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.11
Rot. Bonds5

About 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971573) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971573
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC Name5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCC(CSC)N(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyVPSNTBVUOAUCKS-UHFFFAOYSA-N
XLogP2.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971573) is 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is CCC(CSC)N(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is VPSNTBVUOAUCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 306.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).