4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine

C24H22Cl2N4S — CID 2241129

IUPAC4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc1C
InChIInChI=1S/C24H22Cl2N4S/c1-15-3-4-17(11-16(15)2)19-13-31-24-22(19)23(27-14-28-24)30-9-7-29(8-10-30)18-5-6-20(25)21(26)12-18/h3-6,11-14H,7-10H2,1-2H3
InChIKeySOCBYBDPIOFKRX-UHFFFAOYSA-N
MW469.44 g/mol
LogP6.61
Rot. Bonds3

About 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine

4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 2241129) has the molecular formula C24H22Cl2N4S and a molecular weight of 469.44 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
PubChem CID2241129
Molecular FormulaC24H22Cl2N4S
Molecular Weight469.44 g/mol
Exact Mass468.09
IUPAC Name4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc1C
InChIInChI=1S/C24H22Cl2N4S/c1-15-3-4-17(11-16(15)2)19-13-31-24-22(19)23(27-14-28-24)30-9-7-29(8-10-30)18-5-6-20(25)21(26)12-18/h3-6,11-14H,7-10H2,1-2H3
InChIKeySOCBYBDPIOFKRX-UHFFFAOYSA-N
XLogP6.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine (CID 2241129) is 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc1C.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is SOCBYBDPIOFKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4S/c1-15-3-4-17(11-16(15)2)19-13-31-24-22(19)23(27-14-28-24)30-9-7-29(8-10-30)18-5-6-20(25)21(26)12-18/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine?
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 469.44 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).