5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one

C10H12ClF2N3O — CID 146172003

IUPAC5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2ncc(Cl)c(=O)[nH]2)CCC1(F)F
InChIInChI=1S/C10H12ClF2N3O/c1-6-5-16(3-2-10(6,12)13)9-14-4-7(11)8(17)15-9/h4,6H,2-3,5H2,1H3,(H,14,15,17)/t6-/m0/s1
InChIKeyHYSFCBLRZWSYNK-LURJTMIESA-N
MW263.67 g/mol
LogP1.90
Rot. Bonds1

About 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one

5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 146172003) has the molecular formula C10H12ClF2N3O and a molecular weight of 263.67 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID146172003
Molecular FormulaC10H12ClF2N3O
Molecular Weight263.67 g/mol
Exact Mass263.06
IUPAC Name5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2ncc(Cl)c(=O)[nH]2)CCC1(F)F
InChIInChI=1S/C10H12ClF2N3O/c1-6-5-16(3-2-10(6,12)13)9-14-4-7(11)8(17)15-9/h4,6H,2-3,5H2,1H3,(H,14,15,17)/t6-/m0/s1
InChIKeyHYSFCBLRZWSYNK-LURJTMIESA-N
XLogP1.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one (CID 146172003) is 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one is C[C@H]1CN(c2ncc(Cl)c(=O)[nH]2)CCC1(F)F.
What is the InChIKey of 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is HYSFCBLRZWSYNK-LURJTMIESA-N. The full InChI is InChI=1S/C10H12ClF2N3O/c1-6-5-16(3-2-10(6,12)13)9-14-4-7(11)8(17)15-9/h4,6H,2-3,5H2,1H3,(H,14,15,17)/t6-/m0/s1.
What are the key properties of 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 263.67 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146172003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).