6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine

C23H22N4OS — CID 71465369

IUPAC6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
SMILESCOc1ccc2c(c1)C(Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCC2
InChIInChI=1S/C23H22N4OS/c1-14-25-21(16-7-9-20-22(10-16)29-13-24-20)12-23(26-14)27-19-5-3-4-15-6-8-17(28-2)11-18(15)19/h6-13,19H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyHHGGJCLBZDTVKC-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.56
Rot. Bonds4

About 6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine (PubChem CID 71465369) 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-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
PubChem CID71465369
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
SMILESCOc1ccc2c(c1)C(Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCC2
InChIInChI=1S/C23H22N4OS/c1-14-25-21(16-7-9-20-22(10-16)29-13-24-20)12-23(26-14)27-19-5-3-4-15-6-8-17(28-2)11-18(15)19/h6-13,19H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyHHGGJCLBZDTVKC-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-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine (CID 71465369) is 6-(1,3-benzothiazol-6-yl)-N-(7-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-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine is COc1ccc2c(c1)C(Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCC2.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
The InChIKey is HHGGJCLBZDTVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-14-25-21(16-7-9-20-22(10-16)29-13-24-20)12-23(26-14)27-19-5-3-4-15-6-8-17(28-2)11-18(15)19/h6-13,19H,3-5H2,1-2H3,(H,25,26,27).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-(7-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-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 71465369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).