6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine

C23H22N4OS — CID 70978023

IUPAC6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
SMILESCOc1cccc2c1CCCC2Nc1cc(-c2ccc3ncsc3c2)nc(C)n1
InChIInChI=1S/C23H22N4OS/c1-14-25-20(15-9-10-19-22(11-15)29-13-24-19)12-23(26-14)27-18-7-3-6-17-16(18)5-4-8-21(17)28-2/h4-5,8-13,18H,3,6-7H2,1-2H3,(H,25,26,27)
InChIKeyCQGQUVJJJIQFER-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.56
Rot. Bonds4

About 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine (PubChem CID 70978023) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
PubChem CID70978023
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
SMILESCOc1cccc2c1CCCC2Nc1cc(-c2ccc3ncsc3c2)nc(C)n1
InChIInChI=1S/C23H22N4OS/c1-14-25-20(15-9-10-19-22(11-15)29-13-24-19)12-23(26-14)27-18-7-3-6-17-16(18)5-4-8-21(17)28-2/h4-5,8-13,18H,3,6-7H2,1-2H3,(H,25,26,27)
InChIKeyCQGQUVJJJIQFER-UHFFFAOYSA-N
XLogP5.56
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.56
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-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine (CID 70978023) is 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine is COc1cccc2c1CCCC2Nc1cc(-c2ccc3ncsc3c2)nc(C)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
The InChIKey is CQGQUVJJJIQFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-14-25-20(15-9-10-19-22(11-15)29-13-24-19)12-23(26-14)27-18-7-3-6-17-16(18)5-4-8-21(17)28-2/h4-5,8-13,18H,3,6-7H2,1-2H3,(H,25,26,27).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine has a molecular weight of 402.52 g/mol, XLogP of 5.56, 4 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-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70978023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).