4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C13H22N4O — CID 136805342

IUPAC4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCNC1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H22N4O/c1-10(2)17(8-11-4-3-5-14-7-11)12-6-13(18)16-9-15-12/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,15,16,18)
InChIKeyLTNJHSZTKMAAIU-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.98
Rot. Bonds4

About 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136805342) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136805342
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCNC1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H22N4O/c1-10(2)17(8-11-4-3-5-14-7-11)12-6-13(18)16-9-15-12/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,15,16,18)
InChIKeyLTNJHSZTKMAAIU-UHFFFAOYSA-N
XLogP0.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136805342) is 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CC1CCCNC1)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is LTNJHSZTKMAAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(2)17(8-11-4-3-5-14-7-11)12-6-13(18)16-9-15-12/h6,9-11,14H,3-5,7-8H2,1-2H3,(H,15,16,18).
What are the key properties of 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 250.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).