tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate

C16H24N4O4 — CID 162375289

IUPACtert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(=O)[nH]c(C=O)n2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N4O4/c1-10-7-19(13-6-14(22)18-12(9-21)17-13)8-11(2)20(10)15(23)24-16(3,4)5/h6,9-11H,7-8H2,1-5H3,(H,17,18,22)/t10-,11+
InChIKeyISMVWRSCCABLGH-PHIMTYICSA-N
MW336.39 g/mol
LogP1.42
Rot. Bonds2

About tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 162375289) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID162375289
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nametert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(=O)[nH]c(C=O)n2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N4O4/c1-10-7-19(13-6-14(22)18-12(9-21)17-13)8-11(2)20(10)15(23)24-16(3,4)5/h6,9-11H,7-8H2,1-5H3,(H,17,18,22)/t10-,11+
InChIKeyISMVWRSCCABLGH-PHIMTYICSA-N
XLogP1.42
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl 4-[7-bromo-8-methyl-2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 169204284
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 169082437
tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175586826
tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168933658
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 162375289) is tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2cc(=O)[nH]c(C=O)n2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is ISMVWRSCCABLGH-PHIMTYICSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-10-7-19(13-6-14(22)18-12(9-21)17-13)8-11(2)20(10)15(23)24-16(3,4)5/h6,9-11H,7-8H2,1-5H3,(H,17,18,22)/t10-,11+.
What are the key properties of tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-(2-formyl-6-oxo-1H-pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 162375289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).