4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine

C13H11ClN2OS — CID 83191522

IUPAC4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESClc1nc(COc2ccccc2)nc2c1CSC2
InChIInChI=1S/C13H11ClN2OS/c14-13-10-7-18-8-11(10)15-12(16-13)6-17-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyMCRZMSICXRYKOR-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.46
Rot. Bonds3

About 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine

4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 83191522) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID83191522
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESClc1nc(COc2ccccc2)nc2c1CSC2
InChIInChI=1S/C13H11ClN2OS/c14-13-10-7-18-8-11(10)15-12(16-13)6-17-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyMCRZMSICXRYKOR-UHFFFAOYSA-N
XLogP3.46
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 83191522) is 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine is Clc1nc(COc2ccccc2)nc2c1CSC2.
What is the InChIKey of 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is MCRZMSICXRYKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-13-10-7-18-8-11(10)15-12(16-13)6-17-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 278.76 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(phenoxymethyl)-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 83191522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).