2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C16H22N6O2S — CID 137279346

IUPAC2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESO=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nccs1
InChIInChI=1S/C16H22N6O2S/c23-14-12(15-18-4-9-25-15)13(19-11-2-1-3-17-10-11)20-16(21-14)22-5-7-24-8-6-22/h4,9,11-12,17H,1-3,5-8,10H2,(H,19,20,21,23)/t11-,12?/m1/s1
InChIKeyYBEHQAMLCBQRGO-JHJMLUEUSA-N
MW362.46 g/mol
LogP0.20
Rot. Bonds2

About 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 137279346) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID137279346
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESO=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nccs1
InChIInChI=1S/C16H22N6O2S/c23-14-12(15-18-4-9-25-15)13(19-11-2-1-3-17-10-11)20-16(21-14)22-5-7-24-8-6-22/h4,9,11-12,17H,1-3,5-8,10H2,(H,19,20,21,23)/t11-,12?/m1/s1
InChIKeyYBEHQAMLCBQRGO-JHJMLUEUSA-N
XLogP0.20
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 137279346) is 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is O=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nccs1.
What is the InChIKey of 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is YBEHQAMLCBQRGO-JHJMLUEUSA-N. The full InChI is InChI=1S/C16H22N6O2S/c23-14-12(15-18-4-9-25-15)13(19-11-2-1-3-17-10-11)20-16(21-14)22-5-7-24-8-6-22/h4,9,11-12,17H,1-3,5-8,10H2,(H,19,20,21,23)/t11-,12?/m1/s1.
What are the key properties of 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 362.46 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137279346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).