tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate

C27H31N5O4 — CID 129095907

IUPACtert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate
SMILESCOc1ccc(CN2Cc3cc(Nc4ncnc(NC(=O)OC(C)(C)C)c4C)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H31N5O4/c1-16-11-20(30-23-17(2)24(29-15-28-23)31-26(34)36-27(3,4)5)12-19-14-32(25(33)22(16)19)13-18-7-9-21(35-6)10-8-18/h7-12,15H,13-14H2,1-6H3,(H2,28,29,30,31,34)
InChIKeyIATXJECJCUJALW-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate

tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate (PubChem CID 129095907) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate
PubChem CID129095907
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Nametert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate
SMILESCOc1ccc(CN2Cc3cc(Nc4ncnc(NC(=O)OC(C)(C)C)c4C)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H31N5O4/c1-16-11-20(30-23-17(2)24(29-15-28-23)31-26(34)36-27(3,4)5)12-19-14-32(25(33)22(16)19)13-18-7-9-21(35-6)10-8-18/h7-12,15H,13-14H2,1-6H3,(H2,28,29,30,31,34)
InChIKeyIATXJECJCUJALW-UHFFFAOYSA-N
XLogP5.35
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate (CID 129095907) is tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate is COc1ccc(CN2Cc3cc(Nc4ncnc(NC(=O)OC(C)(C)C)c4C)cc(C)c3C2=O)cc1.
What is the InChIKey of tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate?
The InChIKey is IATXJECJCUJALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-16-11-20(30-23-17(2)24(29-15-28-23)31-26(34)36-27(3,4)5)12-19-14-32(25(33)22(16)19)13-18-7-9-21(35-6)10-8-18/h7-12,15H,13-14H2,1-6H3,(H2,28,29,30,31,34).
What are the key properties of tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate?
tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate has a molecular weight of 489.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxo-3H-isoindol-5-yl]amino]-5-methylpyrimidin-4-yl]carbamate is sourced from PubChem (CID 129095907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).