6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine

C18H19ClN4S — CID 9117145

IUPAC6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine
SMILESCN1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1
InChIInChI=1S/C18H19ClN4S/c1-22-7-2-8-23(10-9-22)18-17-15(20-12-21-18)11-16(24-17)13-3-5-14(19)6-4-13/h3-6,11-12H,2,7-10H2,1H3
InChIKeyHXADREBEUHEXME-UHFFFAOYSA-N
MW358.90 g/mol
LogP4.15
Rot. Bonds2

About 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine

6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine (PubChem CID 9117145) has the molecular formula C18H19ClN4S and a molecular weight of 358.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine
PubChem CID9117145
Molecular FormulaC18H19ClN4S
Molecular Weight358.90 g/mol
Exact Mass358.10
IUPAC Name6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine
SMILESCN1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1
InChIInChI=1S/C18H19ClN4S/c1-22-7-2-8-23(10-9-22)18-17-15(20-12-21-18)11-16(24-17)13-3-5-14(19)6-4-13/h3-6,11-12H,2,7-10H2,1H3
InChIKeyHXADREBEUHEXME-UHFFFAOYSA-N
XLogP4.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine?
The IUPAC name of 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine (CID 9117145) is 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine is CN1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine?
The InChIKey is HXADREBEUHEXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4S/c1-22-7-2-8-23(10-9-22)18-17-15(20-12-21-18)11-16(24-17)13-3-5-14(19)6-4-13/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine?
6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine has a molecular weight of 358.90 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 9117145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).