[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate

C21H26N4O3S — CID 73053423

IUPAC[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C21H26N4O3S/c1-24(2)13-5-7-14(8-6-13)27-19-18-16-11-15(28-21(26)25(3)4)9-10-17(16)29-20(18)23-12-22-19/h9-14H,5-8H2,1-4H3
InChIKeyOEGHJFLVOSXFKE-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.16
Rot. Bonds4

About [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate

[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate (PubChem CID 73053423) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate
PubChem CID73053423
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2c1
InChIInChI=1S/C21H26N4O3S/c1-24(2)13-5-7-14(8-6-13)27-19-18-16-11-15(28-21(26)25(3)4)9-10-17(16)29-20(18)23-12-22-19/h9-14H,5-8H2,1-4H3
InChIKeyOEGHJFLVOSXFKE-UHFFFAOYSA-N
XLogP4.16
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate (CID 73053423) is [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2c1.
What is the InChIKey of [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate?
The InChIKey is OEGHJFLVOSXFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-24(2)13-5-7-14(8-6-13)27-19-18-16-11-15(28-21(26)25(3)4)9-10-17(16)29-20(18)23-12-22-19/h9-14H,5-8H2,1-4H3.
What are the key properties of [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate?
[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate has a molecular weight of 414.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 73053423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).