6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C24H20N4OS — CID 70977646

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccoc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H20N4OS/c1-15(17-4-3-5-18(10-17)20-8-9-29-13-20)26-24-12-22(27-16(2)28-24)19-6-7-21-23(11-19)30-14-25-21/h3-15H,1-2H3,(H,26,27,28)
InChIKeyCVJDNPWMXYWRTN-UHFFFAOYSA-N
MW412.52 g/mol
LogP6.49
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977646) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977646
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccoc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H20N4OS/c1-15(17-4-3-5-18(10-17)20-8-9-29-13-20)26-24-12-22(27-16(2)28-24)19-6-7-21-23(11-19)30-14-25-21/h3-15H,1-2H3,(H,26,27,28)
InChIKeyCVJDNPWMXYWRTN-UHFFFAOYSA-N
XLogP6.49
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70977646) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccoc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is CVJDNPWMXYWRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-15(17-4-3-5-18(10-17)20-8-9-29-13-20)26-24-12-22(27-16(2)28-24)19-6-7-21-23(11-19)30-14-25-21/h3-15H,1-2H3,(H,26,27,28).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 412.52 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).