4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine

C21H18N4O2S — CID 70908862

IUPAC4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESCOc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2
InChIInChI=1S/C21H18N4O2S/c1-26-17-3-2-4-18-14(17)9-13(11-27-18)20-24-16-6-5-12(10-19(16)28-20)15-7-8-23-21(22)25-15/h2-8,10,13H,9,11H2,1H3,(H2,22,23,25)
InChIKeyRVACGFFGSVAMRQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.06
Rot. Bonds3

About 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine

4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine (PubChem CID 70908862) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
PubChem CID70908862
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESCOc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2
InChIInChI=1S/C21H18N4O2S/c1-26-17-3-2-4-18-14(17)9-13(11-27-18)20-24-16-6-5-12(10-19(16)28-20)15-7-8-23-21(22)25-15/h2-8,10,13H,9,11H2,1H3,(H2,22,23,25)
InChIKeyRVACGFFGSVAMRQ-UHFFFAOYSA-N
XLogP4.06
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine (CID 70908862) is 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine is COc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2.
What is the InChIKey of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The InChIKey is RVACGFFGSVAMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-26-17-3-2-4-18-14(17)9-13(11-27-18)20-24-16-6-5-12(10-19(16)28-20)15-7-8-23-21(22)25-15/h2-8,10,13H,9,11H2,1H3,(H2,22,23,25).
What are the key properties of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine has a molecular weight of 390.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70908862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).