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Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate

C26H30ClN5O4 — CID 142330713

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate
SMILESCC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(CNC(=O)OC(C)(C)C)ccc2Cl)cn1
InChIInChI=1S/C26H30ClN5O4/c1-16-7-6-8-22(31-17(2)33)23(16)32-24-28-13-20(14-29-24)35-15-19-11-18(9-10-21(19)27)12-30-25(34)36-26(3,4)5/h6-11,13-14H,12,15H2,1-5H3,(H,30,34)(H,31,33)(H,28,29,32)
InChIKeyWNVLBPTYLGYICB-UHFFFAOYSA-N
MW512.01 g/mol
LogP5.74
Rot. Bonds8

About Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate

Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate (PubChem CID 142330713) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate
PubChem CID142330713
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Nametert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate
SMILESCC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(CNC(=O)OC(C)(C)C)ccc2Cl)cn1
InChIInChI=1S/C26H30ClN5O4/c1-16-7-6-8-22(31-17(2)33)23(16)32-24-28-13-20(14-29-24)35-15-19-11-18(9-10-21(19)27)12-30-25(34)36-26(3,4)5/h6-11,13-14H,12,15H2,1-5H3,(H,30,34)(H,31,33)(H,28,29,32)
InChIKeyWNVLBPTYLGYICB-UHFFFAOYSA-N
XLogP5.74
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate?
The IUPAC name of Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate (CID 142330713) is tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate.
What is the SMILES notation for Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate?
The canonical SMILES for Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate is CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(CNC(=O)OC(C)(C)C)ccc2Cl)cn1.
What is the InChIKey of Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate?
The InChIKey is WNVLBPTYLGYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-16-7-6-8-22(31-17(2)33)23(16)32-24-28-13-20(14-29-24)35-15-19-11-18(9-10-21(19)27)12-30-25(34)36-26(3,4)5/h6-11,13-14H,12,15H2,1-5H3,(H,30,34)(H,31,33)(H,28,29,32).
What are the key properties of Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate?
Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate has a molecular weight of 512.01 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 142330713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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