[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol

C15H14BrN3OS — CID 143454129

IUPAC[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC(Nc2nccc(-c3ccc(Br)s3)n2)=CCC1
InChIInChI=1S/C15H14BrN3OS/c16-14-5-4-13(21-14)12-6-7-17-15(19-12)18-11-3-1-2-10(8-11)9-20/h3-8,20H,1-2,9H2,(H,17,18,19)
InChIKeyDIEDXRCTQQDOLY-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.98
Rot. Bonds4

About [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol

[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 143454129) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol
PubChem CID143454129
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC(Nc2nccc(-c3ccc(Br)s3)n2)=CCC1
InChIInChI=1S/C15H14BrN3OS/c16-14-5-4-13(21-14)12-6-7-17-15(19-12)18-11-3-1-2-10(8-11)9-20/h3-8,20H,1-2,9H2,(H,17,18,19)
InChIKeyDIEDXRCTQQDOLY-UHFFFAOYSA-N
XLogP3.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol (CID 143454129) is [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol is OCC1=CC(Nc2nccc(-c3ccc(Br)s3)n2)=CCC1.
What is the InChIKey of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is DIEDXRCTQQDOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c16-14-5-4-13(21-14)12-6-7-17-15(19-12)18-11-3-1-2-10(8-11)9-20/h3-8,20H,1-2,9H2,(H,17,18,19).
What are the key properties of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol?
[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 364.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 143454129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).