tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate

C25H36N4O3 — CID 67607113

IUPACtert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)Oc1ccc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1C(C)C
InChIInChI=1S/C25H36N4O3/c1-17(2)20-16-19(8-9-22(20)31-18(3)4)21-10-11-26-23(27-21)28-12-14-29(15-13-28)24(30)32-25(5,6)7/h8-11,16-18H,12-15H2,1-7H3
InChIKeySFSZOOXFMYMYBT-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 67607113) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID67607113
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nametert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)Oc1ccc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1C(C)C
InChIInChI=1S/C25H36N4O3/c1-17(2)20-16-19(8-9-22(20)31-18(3)4)21-10-11-26-23(27-21)28-12-14-29(15-13-28)24(30)32-25(5,6)7/h8-11,16-18H,12-15H2,1-7H3
InChIKeySFSZOOXFMYMYBT-UHFFFAOYSA-N
XLogP5.11
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 86652644
tert-butyl 4-[[2-[[6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245243
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 168922554
tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
CID 59588219
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714
tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
CID 169265926
tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 170992071
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 67607113) is tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)Oc1ccc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1C(C)C.
What is the InChIKey of tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is SFSZOOXFMYMYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-17(2)20-16-19(8-9-22(20)31-18(3)4)21-10-11-26-23(27-21)28-12-14-29(15-13-28)24(30)32-25(5,6)7/h8-11,16-18H,12-15H2,1-7H3.
What are the key properties of tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67607113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).