2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one

C18H29N3O3 — CID 136778283

IUPAC2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOC[C@H]1CCCN(C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C18H29N3O3/c1-6-24-11-13-8-7-9-21(10-13)16(23)14-12(2)19-17(18(3,4)5)20-15(14)22/h13H,6-11H2,1-5H3,(H,19,20,22)/t13-/m0/s1
InChIKeyGUVRQXJXHCEMKJ-ZDUSSCGKSA-N
MW335.45 g/mol
LogP2.26
Rot. Bonds4

About 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one

2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136778283) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136778283
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOC[C@H]1CCCN(C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C18H29N3O3/c1-6-24-11-13-8-7-9-21(10-13)16(23)14-12(2)19-17(18(3,4)5)20-15(14)22/h13H,6-11H2,1-5H3,(H,19,20,22)/t13-/m0/s1
InChIKeyGUVRQXJXHCEMKJ-ZDUSSCGKSA-N
XLogP2.26
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 136722513
2-tert-butyl-4-methyl-5-[4-[2-(methylamino)ethyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 137152242
5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one
CID 136886998
(2R)-4-(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)morpholine-2-carboxylic acid
CID 137066024
[3-(ethoxymethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110418071
(3-tert-butylimidazo[1,5-a]pyridin-1-yl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110418675
3-[3-(ethoxymethyl)piperidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
CID 110610273
[3-(ethoxymethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110416469
(2-chlorophenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110602773
2-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]acetic acid
CID 62691283
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110610262

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one (CID 136778283) is 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one is CCOC[C@H]1CCCN(C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)C1.
What is the InChIKey of 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GUVRQXJXHCEMKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-6-24-11-13-8-7-9-21(10-13)16(23)14-12(2)19-17(18(3,4)5)20-15(14)22/h13H,6-11H2,1-5H3,(H,19,20,22)/t13-/m0/s1.
What are the key properties of 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one?
2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 335.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136778283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).