5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

C22H20BrN3OS — CID 21012536

IUPAC5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(Br)cc4)c23)cc1
InChIInChI=1S/C22H20BrN3OS/c1-2-3-12-27-18-10-8-17(9-11-18)26-21-20-19(13-28-22(20)25-14-24-21)15-4-6-16(23)7-5-15/h4-11,13-14H,2-3,12H2,1H3,(H,24,25,26)
InChIKeySMHWXCNXTMBRGE-UHFFFAOYSA-N
MW454.39 g/mol
LogP7.04
Rot. Bonds7

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

5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21012536) has the molecular formula C22H20BrN3OS and a molecular weight of 454.39 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21012536
Molecular FormulaC22H20BrN3OS
Molecular Weight454.39 g/mol
Exact Mass453.05
IUPAC Name5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc3scc(-c4ccc(Br)cc4)c23)cc1
InChIInChI=1S/C22H20BrN3OS/c1-2-3-12-27-18-10-8-17(9-11-18)26-21-20-19(13-28-22(20)25-14-24-21)15-4-6-16(23)7-5-15/h4-11,13-14H,2-3,12H2,1H3,(H,24,25,26)
InChIKeySMHWXCNXTMBRGE-UHFFFAOYSA-N
XLogP7.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 57.04
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

N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635936
5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012220
5-(4-ethylphenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012212
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635970
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2401377
5-(4-bromophenyl)-N-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011309
5-phenyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2420107
5-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2241086
N-(2,4-dimethylphenyl)-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011311

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21012536) is 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is CCCCOc1ccc(Nc2ncnc3scc(-c4ccc(Br)cc4)c23)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SMHWXCNXTMBRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3OS/c1-2-3-12-27-18-10-8-17(9-11-18)26-21-20-19(13-28-22(20)25-14-24-21)15-4-6-16(23)7-5-15/h4-11,13-14H,2-3,12H2,1H3,(H,24,25,26).
What are the key properties of 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 454.39 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21012536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).