1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine

C16H19N3OS — CID 106602007

IUPAC1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(C2CSc3ccccc3O2)nc1
InChIInChI=1S/C16H19N3OS/c1-2-12(17)7-11-8-18-16(19-9-11)14-10-21-15-6-4-3-5-13(15)20-14/h3-6,8-9,12,14H,2,7,10,17H2,1H3
InChIKeyVLOOYPZMJGQHCC-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.98
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine

1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine (PubChem CID 106602007) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine
PubChem CID106602007
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(C2CSc3ccccc3O2)nc1
InChIInChI=1S/C16H19N3OS/c1-2-12(17)7-11-8-18-16(19-9-11)14-10-21-15-6-4-3-5-13(15)20-14/h3-6,8-9,12,14H,2,7,10,17H2,1H3
InChIKeyVLOOYPZMJGQHCC-UHFFFAOYSA-N
XLogP2.98
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
CID 106601967
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
CID 114205575
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
CID 106602002
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-[2-(2-methylcyclopropyl)pyrimidin-5-yl]butan-2-amine
CID 65420227
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-5-yl]methanol
CID 106602116
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine (CID 106602007) is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine is CCC(N)Cc1cnc(C2CSc3ccccc3O2)nc1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine?
The InChIKey is VLOOYPZMJGQHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-12(17)7-11-8-18-16(19-9-11)14-10-21-15-6-4-3-5-13(15)20-14/h3-6,8-9,12,14H,2,7,10,17H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine?
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine has a molecular weight of 301.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine is sourced from PubChem (CID 106602007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).