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

C26H30ClN5O4 — CID 142330713

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

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

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Related Compounds

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CID 122714734
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methyl N-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]methyl]carbamate
CID 67148148
tert-butyl N-[(3-acetamido-4-propan-2-yloxyphenyl)methyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
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CID 139456510
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
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tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
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tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
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tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
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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).