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

C18H19ClN4OS — CID 123626285

IUPAC4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
SMILESCNC1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1
InChIInChI=1S/C18H19ClN4OS/c1-20-11-3-5-12(6-4-11)23-17-15-13-8-10(16(19)24)2-7-14(13)25-18(15)22-9-21-17/h2,7-9,11-12,20H,3-6H2,1H3,(H,21,22,23)
InChIKeyCMVWLNYZTVLHOZ-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.17
Rot. Bonds4

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

4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (PubChem CID 123626285) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.

Molecular Properties

Compound Name4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
PubChem CID123626285
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
SMILESCNC1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1
InChIInChI=1S/C18H19ClN4OS/c1-20-11-3-5-12(6-4-11)23-17-15-13-8-10(16(19)24)2-7-14(13)25-18(15)22-9-21-17/h2,7-9,11-12,20H,3-6H2,1H3,(H,21,22,23)
InChIKeyCMVWLNYZTVLHOZ-UHFFFAOYSA-N
XLogP4.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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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-carbonyl chloride?
The IUPAC name of 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride (CID 123626285) is 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride.
What is the SMILES notation for 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The canonical SMILES for 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride is CNC1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1.
What is the InChIKey of 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
The InChIKey is CMVWLNYZTVLHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-20-11-3-5-12(6-4-11)23-17-15-13-8-10(16(19)24)2-7-14(13)25-18(15)22-9-21-17/h2,7-9,11-12,20H,3-6H2,1H3,(H,21,22,23).
What are the key properties of 4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride?
4-[[4-(methylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride has a molecular weight of 374.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 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-carbonyl chloride is sourced from PubChem (CID 123626285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).