ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate

C21H26N4O2S — CID 73053623

IUPACethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C21H26N4O2S/c1-4-27-21(26)13-5-10-17-16(11-13)18-19(22-12-23-20(18)28-17)24-14-6-8-15(9-7-14)25(2)3/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,23,24)
InChIKeyQRPDLZHWIDQJKL-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.31
Rot. Bonds5

About ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 73053623) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID73053623
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Nameethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C21H26N4O2S/c1-4-27-21(26)13-5-10-17-16(11-13)18-19(22-12-23-20(18)28-17)24-14-6-8-15(9-7-14)25(2)3/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,23,24)
InChIKeyQRPDLZHWIDQJKL-UHFFFAOYSA-N
XLogP4.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate (CID 73053623) is ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.
What is the InChIKey of ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QRPDLZHWIDQJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-4-27-21(26)13-5-10-17-16(11-13)18-19(22-12-23-20(18)28-17)24-14-6-8-15(9-7-14)25(2)3/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 73053623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).