tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C20H26N6O3 — CID 53143936

IUPACtert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIInChI=1S/C20H26N6O3/c1-20(2,3)29-19(28)26-11-9-25(10-12-26)18-22-13-15(16(21)24-18)17(27)23-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,23,27)(H2,21,22,24)
InChIKeyAAPPJZBFCGWJHP-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 53143936) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID53143936
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Nametert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIInChI=1S/C20H26N6O3/c1-20(2,3)29-19(28)26-11-9-25(10-12-26)18-22-13-15(16(21)24-18)17(27)23-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,23,27)(H2,21,22,24)
InChIKeyAAPPJZBFCGWJHP-UHFFFAOYSA-N
XLogP2.37
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-amino-5-(phenylcarbamoyl)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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 53143936) is tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is AAPPJZBFCGWJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-20(2,3)29-19(28)26-11-9-25(10-12-26)18-22-13-15(16(21)24-18)17(27)23-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,23,27)(H2,21,22,24).
What are the key properties of tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-(phenylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 53143936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).