6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine

C22H19N3OS — CID 70978257

IUPAC6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H]2CCOc3ccccc32)cc(-c2ccc3sccc3c2)n1
InChIInChI=1S/C22H19N3OS/c1-14-23-19(15-6-7-21-16(12-15)9-11-27-21)13-22(24-14)25-18-8-10-26-20-5-3-2-4-17(18)20/h2-7,9,11-13,18H,8,10H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyARPKJXFRBCPYFK-GOSISDBHSA-N
MW373.48 g/mol
LogP5.60
Rot. Bonds3

About 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine

6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine (PubChem CID 70978257) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine
PubChem CID70978257
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H]2CCOc3ccccc32)cc(-c2ccc3sccc3c2)n1
InChIInChI=1S/C22H19N3OS/c1-14-23-19(15-6-7-21-16(12-15)9-11-27-21)13-22(24-14)25-18-8-10-26-20-5-3-2-4-17(18)20/h2-7,9,11-13,18H,8,10H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyARPKJXFRBCPYFK-GOSISDBHSA-N
XLogP5.60
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine (CID 70978257) is 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H]2CCOc3ccccc32)cc(-c2ccc3sccc3c2)n1.
What is the InChIKey of 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
The InChIKey is ARPKJXFRBCPYFK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-23-19(15-6-7-21-16(12-15)9-11-27-21)13-22(24-14)25-18-8-10-26-20-5-3-2-4-17(18)20/h2-7,9,11-13,18H,8,10H2,1H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine?
6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine has a molecular weight of 373.48 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-5-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70978257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).