1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one

C11H11BrN4OS — CID 115265023

IUPAC1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one
SMILESCC(=O)CNc1cc(Nc2ccc(Br)s2)ncn1
InChIInChI=1S/C11H11BrN4OS/c1-7(17)5-13-9-4-10(15-6-14-9)16-11-3-2-8(12)18-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16)
InChIKeySYYBWARQHFPDLF-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.05
Rot. Bonds5

About 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one

1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one (PubChem CID 115265023) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one
PubChem CID115265023
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one
SMILESCC(=O)CNc1cc(Nc2ccc(Br)s2)ncn1
InChIInChI=1S/C11H11BrN4OS/c1-7(17)5-13-9-4-10(15-6-14-9)16-11-3-2-8(12)18-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16)
InChIKeySYYBWARQHFPDLF-UHFFFAOYSA-N
XLogP3.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one?
The IUPAC name of 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one (CID 115265023) is 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one?
The canonical SMILES for 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one is CC(=O)CNc1cc(Nc2ccc(Br)s2)ncn1.
What is the InChIKey of 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one?
The InChIKey is SYYBWARQHFPDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-7(17)5-13-9-4-10(15-6-14-9)16-11-3-2-8(12)18-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one?
1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one has a molecular weight of 327.21 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]propan-2-one is sourced from PubChem (CID 115265023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).