N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride

C22H22ClN3OS — CID 44635936

IUPACN-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCCCCOc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1.Cl
InChIInChI=1S/C22H21N3OS.ClH/c1-2-3-13-26-18-11-9-17(10-12-18)25-21-20-19(16-7-5-4-6-8-16)14-27-22(20)24-15-23-21;/h4-12,14-15H,2-3,13H2,1H3,(H,23,24,25);1H
InChIKeyHBINGDFNMMEZTC-UHFFFAOYSA-N
MW411.96 g/mol
LogP6.70
Rot. Bonds7

About N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride

N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44635936) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID44635936
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC NameN-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCCCCOc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1.Cl
InChIInChI=1S/C22H21N3OS.ClH/c1-2-3-13-26-18-11-9-17(10-12-18)25-21-20-19(16-7-5-4-6-8-16)14-27-22(20)24-15-23-21;/h4-12,14-15H,2-3,13H2,1H3,(H,23,24,25);1H
InChIKeyHBINGDFNMMEZTC-UHFFFAOYSA-N
XLogP6.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 56.70
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-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012536
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-phenyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2420107
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
N-(3,4-dimethoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7636536
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501316
2-N,2-N-dimethyl-5-N-(5-phenylthieno[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 17499231
5-phenyl-N-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 26470392

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44635936) is N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride is CCCCOc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1.Cl.
What is the InChIKey of N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is HBINGDFNMMEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS.ClH/c1-2-3-13-26-18-11-9-17(10-12-18)25-21-20-19(16-7-5-4-6-8-16)14-27-22(20)24-15-23-21;/h4-12,14-15H,2-3,13H2,1H3,(H,23,24,25);1H.
What are the key properties of N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride?
N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44635936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).