tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H32N4O5S — CID 134942993

IUPACtert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1[nH]c2nc(SCc3ccccc3)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C29H32N4O5S/c1-28(2,3)37-26(35)33(27(36)38-29(4,5)6)23-22(20-15-11-8-12-16-20)24(34)32-17-21(30-25(32)31-23)39-18-19-13-9-7-10-14-19/h7-17H,18H2,1-6H3,(H,30,31)
InChIKeyMMLGQFHIUQOICJ-UHFFFAOYSA-N
MW548.67 g/mol
LogP6.66
Rot. Bonds5

About tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 134942993) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID134942993
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Nametert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1[nH]c2nc(SCc3ccccc3)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C29H32N4O5S/c1-28(2,3)37-26(35)33(27(36)38-29(4,5)6)23-22(20-15-11-8-12-16-20)24(34)32-17-21(30-25(32)31-23)39-18-19-13-9-7-10-14-19/h7-17H,18H2,1-6H3,(H,30,31)
InChIKeyMMLGQFHIUQOICJ-UHFFFAOYSA-N
XLogP6.66
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(1-benzyl-4-phenylimidazol-2-yl)-N-methylcarbamate
CID 90795645
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11682805
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
CID 70080135
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene
CID 156652708
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 134942993) is tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1[nH]c2nc(SCc3ccccc3)cn2c(=O)c1-c1ccccc1.
What is the InChIKey of tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MMLGQFHIUQOICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-28(2,3)37-26(35)33(27(36)38-29(4,5)6)23-22(20-15-11-8-12-16-20)24(34)32-17-21(30-25(32)31-23)39-18-19-13-9-7-10-14-19/h7-17H,18H2,1-6H3,(H,30,31).
What are the key properties of tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 548.67 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-benzylsulfanyl-5-oxo-6-phenyl-8H-imidazo[1,2-a]pyrimidin-7-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 134942993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).