5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

C24H24ClN3OS — CID 21012220

IUPAC5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C24H24ClN3OS/c1-2-3-4-5-14-29-20-12-10-19(11-13-20)28-23-22-21(15-30-24(22)27-16-26-23)17-6-8-18(25)9-7-17/h6-13,15-16H,2-5,14H2,1H3,(H,26,27,28)
InChIKeyRHDIDHICQVPUGL-UHFFFAOYSA-N
MW438.00 g/mol
LogP7.71
Rot. Bonds9

About 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21012220) has the molecular formula C24H24ClN3OS and a molecular weight of 438.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21012220
Molecular FormulaC24H24ClN3OS
Molecular Weight438.00 g/mol
Exact Mass437.13
IUPAC Name5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C24H24ClN3OS/c1-2-3-4-5-14-29-20-12-10-19(11-13-20)28-23-22-21(15-30-24(22)27-16-26-23)17-6-8-18(25)9-7-17/h6-13,15-16H,2-5,14H2,1H3,(H,26,27,28)
InChIKeyRHDIDHICQVPUGL-UHFFFAOYSA-N
XLogP7.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012212
5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012536
N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635936
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2401377
5-(4-chlorophenyl)-N-(3,5-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 3820162
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287
1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
CID 21011566
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991
[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
CID 21012078
5-(4-chlorophenyl)-N-(2,6-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695571

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21012220) is 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is CCCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RHDIDHICQVPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3OS/c1-2-3-4-5-14-29-20-12-10-19(11-13-20)28-23-22-21(15-30-24(22)27-16-26-23)17-6-8-18(25)9-7-17/h6-13,15-16H,2-5,14H2,1H3,(H,26,27,28).
What are the key properties of 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 438.00 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21012220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).