tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H21N3O3 — CID 154635745

IUPACtert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)c1cnc(C2C=CCCN2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H21N3O3/c1-11(20)12-9-17-14(18-10-12)13-7-5-6-8-19(13)15(21)22-16(2,3)4/h5,7,9-10,13H,6,8H2,1-4H3
InChIKeyBPRLFLIGAMIZQH-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154635745) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154635745
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)c1cnc(C2C=CCCN2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H21N3O3/c1-11(20)12-9-17-14(18-10-12)13-7-5-6-8-19(13)15(21)22-16(2,3)4/h5,7,9-10,13H,6,8H2,1-4H3
InChIKeyBPRLFLIGAMIZQH-UHFFFAOYSA-N
XLogP2.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 6-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 14868063
tert-butyl 6-trimethylsilyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153326433
tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 151672294
tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 141444474
tert-butyl 2-(pyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylate
CID 10683186
(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 126707940
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 154635745) is tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)c1cnc(C2C=CCCN2C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BPRLFLIGAMIZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(20)12-9-17-14(18-10-12)13-7-5-6-8-19(13)15(21)22-16(2,3)4/h5,7,9-10,13H,6,8H2,1-4H3.
What are the key properties of tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154635745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).