8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C15H13N5OS — CID 135181704

IUPAC8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESN#Cc1c(-c2ccnc(C3CC3)n2)nc2n(c1=O)CCCS2
InChIInChI=1S/C15H13N5OS/c16-8-10-12(11-4-5-17-13(18-11)9-2-3-9)19-15-20(14(10)21)6-1-7-22-15/h4-5,9H,1-3,6-7H2
InChIKeyULWROLQLRBGBLF-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.95
Rot. Bonds2

About 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135181704) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135181704
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESN#Cc1c(-c2ccnc(C3CC3)n2)nc2n(c1=O)CCCS2
InChIInChI=1S/C15H13N5OS/c16-8-10-12(11-4-5-17-13(18-11)9-2-3-9)19-15-20(14(10)21)6-1-7-22-15/h4-5,9H,1-3,6-7H2
InChIKeyULWROLQLRBGBLF-UHFFFAOYSA-N
XLogP1.95
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135181704) is 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is N#Cc1c(-c2ccnc(C3CC3)n2)nc2n(c1=O)CCCS2.
What is the InChIKey of 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is ULWROLQLRBGBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c16-8-10-12(11-4-5-17-13(18-11)9-2-3-9)19-15-20(14(10)21)6-1-7-22-15/h4-5,9H,1-3,6-7H2.
What are the key properties of 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 311.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclopropylpyrimidin-4-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135181704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).