tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate

C18H18ClN3O2S — CID 58629106

IUPACtert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2ncnc3scc(Cl)c23)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-18(2,3)24-17(23)12-6-4-11(5-7-12)8-20-15-14-13(19)9-25-16(14)22-10-21-15/h4-7,9-10H,8H2,1-3H3,(H,20,21,22)
InChIKeyDXDCKJACAMWFJI-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate

tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate (PubChem CID 58629106) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
PubChem CID58629106
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Nametert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2ncnc3scc(Cl)c23)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-18(2,3)24-17(23)12-6-4-11(5-7-12)8-20-15-14-13(19)9-25-16(14)22-10-21-15/h4-7,9-10H,8H2,1-3H3,(H,20,21,22)
InChIKeyDXDCKJACAMWFJI-UHFFFAOYSA-N
XLogP4.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 58629113
5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 50914309
N-benzyl-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 68604925
5-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 17010811
N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 141056385
3-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CID 15745923
tert-butyl 4-(benzylamino)benzoate
CID 67130530
methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
CID 18282558
4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid
CID 174509384
5-chloro-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 15746030
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate
CID 60504750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate (CID 58629106) is tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNc2ncnc3scc(Cl)c23)cc1.
What is the InChIKey of tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
The InChIKey is DXDCKJACAMWFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-18(2,3)24-17(23)12-6-4-11(5-7-12)8-20-15-14-13(19)9-25-16(14)22-10-21-15/h4-7,9-10H,8H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate has a molecular weight of 375.88 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 58629106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).