tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate

C20H23N5O2 — CID 58878050

IUPACtert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)nc(C#N)n2)CC1
InChIInChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-11-9-24(10-12-25)18-13-16(22-17(14-21)23-18)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChIKeyCKZICIVNPPIMGY-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 58878050) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID58878050
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Nametert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)nc(C#N)n2)CC1
InChIInChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-11-9-24(10-12-25)18-13-16(22-17(14-21)23-18)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChIKeyCKZICIVNPPIMGY-UHFFFAOYSA-N
XLogP3.07
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162375549
tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168577702
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
CID 16740643
tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate
CID 170442084
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate (CID 58878050) is tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)nc(C#N)n2)CC1.
What is the InChIKey of tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is CKZICIVNPPIMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-11-9-24(10-12-25)18-13-16(22-17(14-21)23-18)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58878050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).