N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine

C20H15N3O2S — CID 2809722

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)cc1
InChIInChI=1S/C20H15N3O2S/c1-2-4-14(5-3-1)18-9-15-19(26-18)20(23-11-22-15)21-10-13-6-7-16-17(8-13)25-12-24-16/h1-9,11H,10,12H2,(H,21,22,23)
InChIKeyXMFKHUJYYBHBPH-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.70
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 2809722) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
PubChem CID2809722
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)cc1
InChIInChI=1S/C20H15N3O2S/c1-2-4-14(5-3-1)18-9-15-19(26-18)20(23-11-22-15)21-10-13-6-7-16-17(8-13)25-12-24-16/h1-9,11H,10,12H2,(H,21,22,23)
InChIKeyXMFKHUJYYBHBPH-UHFFFAOYSA-N
XLogP4.70
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine (CID 2809722) is N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine is c1ccc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XMFKHUJYYBHBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-2-4-14(5-3-1)18-9-15-19(26-18)20(23-11-22-15)21-10-13-6-7-16-17(8-13)25-12-24-16/h1-9,11H,10,12H2,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 361.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 2809722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).