4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol

C20H26ClN5O2S — CID 143945834

IUPAC4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
SMILESCCC(CO)CCNc1nc(NCCOC)nc(Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H26ClN5O2S/c1-3-13(12-27)8-9-22-18-16(17(21)25-20(26-18)23-10-11-28-2)19-24-14-6-4-5-7-15(14)29-19/h4-7,13,27H,3,8-12H2,1-2H3,(H2,22,23,25,26)
InChIKeySZQMGYRHDDWQEO-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.29
Rot. Bonds11

About 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol

4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol (PubChem CID 143945834) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
PubChem CID143945834
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Name4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
SMILESCCC(CO)CCNc1nc(NCCOC)nc(Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H26ClN5O2S/c1-3-13(12-27)8-9-22-18-16(17(21)25-20(26-18)23-10-11-28-2)19-24-14-6-4-5-7-15(14)29-19/h4-7,13,27H,3,8-12H2,1-2H3,(H2,22,23,25,26)
InChIKeySZQMGYRHDDWQEO-UHFFFAOYSA-N
XLogP4.29
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
The IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol (CID 143945834) is 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol.
What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol is CCC(CO)CCNc1nc(NCCOC)nc(Cl)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
The InChIKey is SZQMGYRHDDWQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-3-13(12-27)8-9-22-18-16(17(21)25-20(26-18)23-10-11-28-2)19-24-14-6-4-5-7-15(14)29-19/h4-7,13,27H,3,8-12H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol has a molecular weight of 435.98 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol is sourced from PubChem (CID 143945834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).