5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine

C19H22N4OS — CID 17441653

IUPAC5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCCN(C)CC4)c23)cc1
InChIInChI=1S/C19H22N4OS/c1-22-8-3-9-23(11-10-22)18-17-16(12-25-19(17)21-13-20-18)14-4-6-15(24-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyABJICQMNIWRNNC-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.51
Rot. Bonds3

About 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine

5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 17441653) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
PubChem CID17441653
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCCN(C)CC4)c23)cc1
InChIInChI=1S/C19H22N4OS/c1-22-8-3-9-23(11-10-22)18-17-16(12-25-19(17)21-13-20-18)14-4-6-15(24-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyABJICQMNIWRNNC-UHFFFAOYSA-N
XLogP3.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine (CID 17441653) is 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine is COc1ccc(-c2csc3ncnc(N4CCCN(C)CC4)c23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is ABJICQMNIWRNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-22-8-3-9-23(11-10-22)18-17-16(12-25-19(17)21-13-20-18)14-4-6-15(24-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine?
5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 354.48 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 17441653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).