N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

C21H17N3O2S — CID 5115067

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1
InChIInChI=1S/C21H17N3O2S/c1-2-6-14(7-3-1)16-12-27-21-19(16)20(23-13-24-21)22-10-15-11-25-17-8-4-5-9-18(17)26-15/h1-9,12-13,15H,10-11H2,(H,22,23,24)
InChIKeyMPKXYNWKQLMDJS-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.61
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 5115067) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID5115067
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1
InChIInChI=1S/C21H17N3O2S/c1-2-6-14(7-3-1)16-12-27-21-19(16)20(23-13-24-21)22-10-15-11-25-17-8-4-5-9-18(17)26-15/h1-9,12-13,15H,10-11H2,(H,22,23,24)
InChIKeyMPKXYNWKQLMDJS-UHFFFAOYSA-N
XLogP4.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 5115067) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is c1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is MPKXYNWKQLMDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-2-6-14(7-3-1)16-12-27-21-19(16)20(23-13-24-21)22-10-15-11-25-17-8-4-5-9-18(17)26-15/h1-9,12-13,15H,10-11H2,(H,22,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 5115067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).