2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one

C18H31N3O — CID 136689559

IUPAC2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nc(N2C[C@@H](C)C[C@H](C)C2)[nH]c1=O
InChIInChI=1S/C18H31N3O/c1-5-6-7-8-9-16-15(4)19-18(20-17(16)22)21-11-13(2)10-14(3)12-21/h13-14H,5-12H2,1-4H3,(H,19,20,22)/t13-,14-/m0/s1
InChIKeyUOFFHNRHOYVQKV-KBPBESRZSA-N
MW305.47 g/mol
LogP3.68
Rot. Bonds6

About 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one

2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136689559) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136689559
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCc1c(C)nc(N2C[C@@H](C)C[C@H](C)C2)[nH]c1=O
InChIInChI=1S/C18H31N3O/c1-5-6-7-8-9-16-15(4)19-18(20-17(16)22)21-11-13(2)10-14(3)12-21/h13-14H,5-12H2,1-4H3,(H,19,20,22)/t13-,14-/m0/s1
InChIKeyUOFFHNRHOYVQKV-KBPBESRZSA-N
XLogP3.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-morpholin-4-yl-5-pentyl-1H-pyrimidin-6-one
CID 135462710
5-butyl-2-(4-ethylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 135491325
2-(4-benzylpiperazin-1-yl)-5-hexyl-4-methyl-1H-pyrimidin-6-one
CID 135762180
S-[1-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704842
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 135515954
5-(2-hydroxyethyl)-4-methyl-2-thiomorpholin-4-yl-1H-pyrimidin-6-one
CID 136741023
4-methyl-5-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 135667510
2-amino-4-ethyl-5-hexyl-1H-pyrimidin-6-one
CID 136955171
2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135571633
2-(3,5-dimethylpiperidin-1-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779728
5-butyl-2-(dibutylamino)-4-methyl-1H-pyrimidin-6-one
CID 135698525

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one (CID 136689559) is 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one is CCCCCCc1c(C)nc(N2C[C@@H](C)C[C@H](C)C2)[nH]c1=O.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is UOFFHNRHOYVQKV-KBPBESRZSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-6-7-8-9-16-15(4)19-18(20-17(16)22)21-11-13(2)10-14(3)12-21/h13-14H,5-12H2,1-4H3,(H,19,20,22)/t13-,14-/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one?
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 305.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-hexyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136689559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).