5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one

C11H16ClN3O — CID 136878592

IUPAC5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O/c1-7-4-3-5-8(2)15(7)10-9(12)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,13,14,16)/t7-,8+
InChIKeyYJEMRMUTEMBDNC-OCAPTIKFSA-N
MW241.72 g/mol
LogP2.19
Rot. Bonds1

About 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one

5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136878592) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136878592
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O/c1-7-4-3-5-8(2)15(7)10-9(12)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,13,14,16)/t7-,8+
InChIKeyYJEMRMUTEMBDNC-OCAPTIKFSA-N
XLogP2.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-Dichloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913295
5-amino-4-(2-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568289
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426
5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731496
5-chloro-4-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136731873
5-chloro-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778294
5-chloro-4-[cyclopropyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805287
5-chloro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805297
5-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805306
5-chloro-4-[methyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805313
5-chloro-4-[piperidin-2-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805321
5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805338

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one (CID 136878592) is 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one is C[C@@H]1CCC[C@H](C)N1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is YJEMRMUTEMBDNC-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-7-4-3-5-8(2)15(7)10-9(12)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,13,14,16)/t7-,8+.
What are the key properties of 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 241.72 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136878592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).