tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate

C28H34N4O2 — CID 25131898

IUPACtert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate
SMILESCC(C)CNc1nc(/C=C/c2ccccc2)cc(N(Cc2ccccc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H34N4O2/c1-21(2)19-29-26-30-24(17-16-22-12-8-6-9-13-22)18-25(31-26)32(27(33)34-28(3,4)5)20-23-14-10-7-11-15-23/h6-18,21H,19-20H2,1-5H3,(H,29,30,31)/b17-16+
InChIKeyXKXCZLUAYTZPJR-WUKNDPDISA-N
MW458.61 g/mol
LogP6.66
Rot. Bonds8

About tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate

tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate (PubChem CID 25131898) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate
PubChem CID25131898
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Nametert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate
SMILESCC(C)CNc1nc(/C=C/c2ccccc2)cc(N(Cc2ccccc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H34N4O2/c1-21(2)19-29-26-30-24(17-16-22-12-8-6-9-13-22)18-25(31-26)32(27(33)34-28(3,4)5)20-23-14-10-7-11-15-23/h6-18,21H,19-20H2,1-5H3,(H,29,30,31)/b17-16+
InChIKeyXKXCZLUAYTZPJR-WUKNDPDISA-N
XLogP6.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate 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 N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate (CID 25131898) is tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate is CC(C)CNc1nc(/C=C/c2ccccc2)cc(N(Cc2ccccc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate?
The InChIKey is XKXCZLUAYTZPJR-WUKNDPDISA-N. The full InChI is InChI=1S/C28H34N4O2/c1-21(2)19-29-26-30-24(17-16-22-12-8-6-9-13-22)18-25(31-26)32(27(33)34-28(3,4)5)20-23-14-10-7-11-15-23/h6-18,21H,19-20H2,1-5H3,(H,29,30,31)/b17-16+.
What are the key properties of tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate?
tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate has a molecular weight of 458.61 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-[(E)-2-phenylethenyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 25131898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).