7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C26H35N3OS — CID 21012229

IUPAC7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCCCCCOc1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C26H35N3OS/c1-5-6-7-8-15-30-20-12-10-19(11-13-20)29-24-23-21-14-9-18(26(2,3)4)16-22(21)31-25(23)28-17-27-24/h10-13,17-18H,5-9,14-16H2,1-4H3,(H,27,28,29)
InChIKeyNKQCWCILVNOGQS-UHFFFAOYSA-N
MW437.65 g/mol
LogP7.55
Rot. Bonds8

About 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 21012229) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID21012229
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC Name7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCCCCCOc1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C26H35N3OS/c1-5-6-7-8-15-30-20-12-10-19(11-13-20)29-24-23-21-14-9-18(26(2,3)4)16-22(21)31-25(23)28-17-27-24/h10-13,17-18H,5-9,14-16H2,1-4H3,(H,27,28,29)
InChIKeyNKQCWCILVNOGQS-UHFFFAOYSA-N
XLogP7.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(4-hexoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012205
7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009685
7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010129
[4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate
CID 21012087
2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21010894
7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010566
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1190795
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 110659945
6-ethyl-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012213
pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 44636655

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 21012229) is 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCCCCCOc1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1.
What is the InChIKey of 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NKQCWCILVNOGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-5-6-7-8-15-30-20-12-10-19(11-13-20)29-24-23-21-14-9-18(26(2,3)4)16-22(21)31-25(23)28-17-27-24/h10-13,17-18H,5-9,14-16H2,1-4H3,(H,27,28,29).
What are the key properties of 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 437.65 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21012229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).