tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate

C21H26N4O2S — CID 178139156

IUPACtert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate
SMILESCc1ccc(CNc2ncc3cc(CNC(=O)OC(C)(C)C)sc3n2)cc1C
InChIInChI=1S/C21H26N4O2S/c1-13-6-7-15(8-14(13)2)10-22-19-23-11-16-9-17(28-18(16)25-19)12-24-20(26)27-21(3,4)5/h6-9,11H,10,12H2,1-5H3,(H,24,26)(H,22,23,25)
InChIKeyPPZTUSYVVLLBMT-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate

tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate (PubChem CID 178139156) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate
PubChem CID178139156
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Nametert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate
SMILESCc1ccc(CNc2ncc3cc(CNC(=O)OC(C)(C)C)sc3n2)cc1C
InChIInChI=1S/C21H26N4O2S/c1-13-6-7-15(8-14(13)2)10-22-19-23-11-16-9-17(28-18(16)25-19)12-24-20(26)27-21(3,4)5/h6-9,11H,10,12H2,1-5H3,(H,24,26)(H,22,23,25)
InChIKeyPPZTUSYVVLLBMT-UHFFFAOYSA-N
XLogP4.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate with MolForge

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Related Compounds

4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
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tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453641
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CID 59462463
tert-butyl N-[1-[[(3,4-dimethylphenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243328
tert-butyl N-[[6-(dipropylamino)-5-methyl-3-pyridinyl]methyl]carbamate
CID 102544684
tert-butyl N-[[2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719795
tert-butyl N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-5-yl]methyl]carbamate
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tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[[2-(2-methylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate (CID 178139156) is tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate is Cc1ccc(CNc2ncc3cc(CNC(=O)OC(C)(C)C)sc3n2)cc1C.
What is the InChIKey of tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate?
The InChIKey is PPZTUSYVVLLBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13-6-7-15(8-14(13)2)10-22-19-23-11-16-9-17(28-18(16)25-19)12-24-20(26)27-21(3,4)5/h6-9,11H,10,12H2,1-5H3,(H,24,26)(H,22,23,25).
What are the key properties of tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate?
tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate has a molecular weight of 398.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate is sourced from PubChem (CID 178139156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).