2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine

C12H14ClN3S — CID 116903124

IUPAC2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine
SMILESCCC(CN)c1nccc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C12H14ClN3S/c1-2-8(7-14)12-15-6-5-9(16-12)10-3-4-11(13)17-10/h3-6,8H,2,7,14H2,1H3
InChIKeyXZNNHVZVTZHERZ-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.31
Rot. Bonds4

About 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine

2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine (PubChem CID 116903124) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine
PubChem CID116903124
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine
SMILESCCC(CN)c1nccc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C12H14ClN3S/c1-2-8(7-14)12-15-6-5-9(16-12)10-3-4-11(13)17-10/h3-6,8H,2,7,14H2,1H3
InChIKeyXZNNHVZVTZHERZ-UHFFFAOYSA-N
XLogP3.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine (CID 116903124) is 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine is CCC(CN)c1nccc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine?
The InChIKey is XZNNHVZVTZHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-2-8(7-14)12-15-6-5-9(16-12)10-3-4-11(13)17-10/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine?
2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine has a molecular weight of 267.79 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]butan-1-amine is sourced from PubChem (CID 116903124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).