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

C16H25N3O2S — CID 136722513

IUPAC2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCSC[C@H]1CCN(C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C16H25N3O2S/c1-10-12(13(20)18-15(17-10)16(2,3)4)14(21)19-7-6-11(8-19)9-22-5/h11H,6-9H2,1-5H3,(H,17,18,20)/t11-/m0/s1
InChIKeyLJCZYTGAYNQOBR-NSHDSACASA-N
MW323.46 g/mol
LogP2.20
Rot. Bonds3

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

2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 136722513) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID136722513
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCSC[C@H]1CCN(C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C16H25N3O2S/c1-10-12(13(20)18-15(17-10)16(2,3)4)14(21)19-7-6-11(8-19)9-22-5/h11H,6-9H2,1-5H3,(H,17,18,20)/t11-/m0/s1
InChIKeyLJCZYTGAYNQOBR-NSHDSACASA-N
XLogP2.20
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-tert-butyl-4-methyl-5-[4-[2-(methylamino)ethyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 137152242
2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one
CID 136778283
2-tert-butyl-5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride
CID 137030069
(2R)-4-(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)morpholine-2-carboxylic acid
CID 137066024
5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride
CID 137052388
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
2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 135881426
2-tert-butyl-5-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one
CID 137203475
N-(azetidin-3-ylmethyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137132790
1-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 137031893
N-(4-aminocyclohexyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137146558
5-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 115775106

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (CID 136722513) is 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is CSC[C@H]1CCN(C(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)C1.
What is the InChIKey of 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is LJCZYTGAYNQOBR-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-10-12(13(20)18-15(17-10)16(2,3)4)14(21)19-7-6-11(8-19)9-22-5/h11H,6-9H2,1-5H3,(H,17,18,20)/t11-/m0/s1.
What are the key properties of 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 323.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136722513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).