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

C26H29N3OS — CID 21012212

IUPAC5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(CC)cc4)c23)cc1
InChIInChI=1S/C26H29N3OS/c1-3-5-6-7-16-30-22-14-12-21(13-15-22)29-25-24-23(17-31-26(24)28-18-27-25)20-10-8-19(4-2)9-11-20/h8-15,17-18H,3-7,16H2,1-2H3,(H,27,28,29)
InChIKeyFPRKQCMHHBBBHH-UHFFFAOYSA-N
MW431.61 g/mol
LogP7.62
Rot. Bonds10

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

5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21012212) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21012212
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(CC)cc4)c23)cc1
InChIInChI=1S/C26H29N3OS/c1-3-5-6-7-16-30-22-14-12-21(13-15-22)29-25-24-23(17-31-26(24)28-18-27-25)20-10-8-19(4-2)9-11-20/h8-15,17-18H,3-7,16H2,1-2H3,(H,27,28,29)
InChIKeyFPRKQCMHHBBBHH-UHFFFAOYSA-N
XLogP7.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 57.62
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-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012220
5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012536
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287
N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635936
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991
6-ethyl-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012213
5-phenyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2420107
methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
CID 21012436
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2401377

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21012212) is 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is CCCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(CC)cc4)c23)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FPRKQCMHHBBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-3-5-6-7-16-30-22-14-12-21(13-15-22)29-25-24-23(17-31-26(24)28-18-27-25)20-10-8-19(4-2)9-11-20/h8-15,17-18H,3-7,16H2,1-2H3,(H,27,28,29).
What are the key properties of 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 431.61 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21012212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).