N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine

C15H18N4OS — CID 53248755

IUPACN-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine
SMILESO=S1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C15H18N4OS/c20-21-10-8-19(9-11-21)15-16-7-6-14(18-15)17-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,16,17,18)
InChIKeyQBYNDZKVDJVDOG-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.66
Rot. Bonds4

About N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine

N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine (PubChem CID 53248755) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine
PubChem CID53248755
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine
SMILESO=S1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C15H18N4OS/c20-21-10-8-19(9-11-21)15-16-7-6-14(18-15)17-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,16,17,18)
InChIKeyQBYNDZKVDJVDOG-UHFFFAOYSA-N
XLogP1.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine (CID 53248755) is N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine is O=S1CCN(c2nccc(NCc3ccccc3)n2)CC1.
What is the InChIKey of N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine?
The InChIKey is QBYNDZKVDJVDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-21-10-8-19(9-11-21)15-16-7-6-14(18-15)17-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,16,17,18).
What are the key properties of N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine?
N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine has a molecular weight of 302.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 53248755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).