2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one

C16H17ClFN3OS — CID 135990299

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CNC2CCSC2)nc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C16H17ClFN3OS/c17-14-6-11(18)2-1-10(14)5-15-20-13(7-16(22)21-15)8-19-12-3-4-23-9-12/h1-2,6-7,12,19H,3-5,8-9H2,(H,20,21,22)
InChIKeyXJXFRUQYQRYWEB-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.75
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one

2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 135990299) has the molecular formula C16H17ClFN3OS and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID135990299
Molecular FormulaC16H17ClFN3OS
Molecular Weight353.85 g/mol
Exact Mass353.08
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CNC2CCSC2)nc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C16H17ClFN3OS/c17-14-6-11(18)2-1-10(14)5-15-20-13(7-16(22)21-15)8-19-12-3-4-23-9-12/h1-2,6-7,12,19H,3-5,8-9H2,(H,20,21,22)
InChIKeyXJXFRUQYQRYWEB-UHFFFAOYSA-N
XLogP2.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one (CID 135990299) is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one is O=c1cc(CNC2CCSC2)nc(Cc2ccc(F)cc2Cl)[nH]1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is XJXFRUQYQRYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3OS/c17-14-6-11(18)2-1-10(14)5-15-20-13(7-16(22)21-15)8-19-12-3-4-23-9-12/h1-2,6-7,12,19H,3-5,8-9H2,(H,20,21,22).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one?
2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 353.85 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(thiolan-3-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135990299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).