tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate

C25H25ClN6O2 — CID 3380700

IUPACtert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc(-c3ccc(Cl)cc3)c2C#N)CC1
InChIInChI=1S/C25H25ClN6O2/c1-25(2,3)34-24(33)32-14-12-31(13-15-32)23-20(16-27)21(17-4-6-19(26)7-5-17)29-22(30-23)18-8-10-28-11-9-18/h4-11H,12-15H2,1-3H3
InChIKeyDILVTMCAYUZRFX-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 3380700) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID3380700
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Nametert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc(-c3ccc(Cl)cc3)c2C#N)CC1
InChIInChI=1S/C25H25ClN6O2/c1-25(2,3)34-24(33)32-14-12-31(13-15-32)23-20(16-27)21(17-4-6-19(26)7-5-17)29-22(30-23)18-8-10-28-11-9-18/h4-11H,12-15H2,1-3H3
InChIKeyDILVTMCAYUZRFX-UHFFFAOYSA-N
XLogP4.79
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 167233063
tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851953
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239147
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881761
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate (CID 3380700) is tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc(-c3ccc(Cl)cc3)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DILVTMCAYUZRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-25(2,3)34-24(33)32-14-12-31(13-15-32)23-20(16-27)21(17-4-6-19(26)7-5-17)29-22(30-23)18-8-10-28-11-9-18/h4-11H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 476.97 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3380700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).