4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid

C18H20N4O2S — CID 123149173

IUPAC4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCNC1CCC(Nc2ncnc3sc4ccc(C(=O)O)cc4c23)CC1
InChIInChI=1S/C18H20N4O2S/c1-19-11-3-5-12(6-4-11)22-16-15-13-8-10(18(23)24)2-7-14(13)25-17(15)21-9-20-16/h2,7-9,11-12,19H,3-6H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyPHRZDMFMEOZZKQ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.49
Rot. Bonds4

About 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid

4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 123149173) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID123149173
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCNC1CCC(Nc2ncnc3sc4ccc(C(=O)O)cc4c23)CC1
InChIInChI=1S/C18H20N4O2S/c1-19-11-3-5-12(6-4-11)22-16-15-13-8-10(18(23)24)2-7-14(13)25-17(15)21-9-20-16/h2,7-9,11-12,19H,3-6H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyPHRZDMFMEOZZKQ-UHFFFAOYSA-N
XLogP3.49
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid (CID 123149173) is 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid is CNC1CCC(Nc2ncnc3sc4ccc(C(=O)O)cc4c23)CC1.
What is the InChIKey of 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PHRZDMFMEOZZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-19-11-3-5-12(6-4-11)22-16-15-13-8-10(18(23)24)2-7-14(13)25-17(15)21-9-20-16/h2,7-9,11-12,19H,3-6H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123149173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).