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

C22H26ClN3S — CID 110659945

IUPAC7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)c(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)c(Cl)c1
InChIInChI=1S/C22H26ClN3S/c1-12-8-13(2)19(16(23)9-12)26-20-18-15-7-6-14(22(3,4)5)10-17(15)27-21(18)25-11-24-20/h8-9,11,14H,6-7,10H2,1-5H3,(H,24,25,26)
InChIKeyJXXFDCYEIILEPH-UHFFFAOYSA-N
MW399.99 g/mol
LogP6.86
Rot. Bonds2

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

7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 110659945) has the molecular formula C22H26ClN3S and a molecular weight of 399.99 g/mol. Its IUPAC name is 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID110659945
Molecular FormulaC22H26ClN3S
Molecular Weight399.99 g/mol
Exact Mass399.15
IUPAC Name7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)c(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)c(Cl)c1
InChIInChI=1S/C22H26ClN3S/c1-12-8-13(2)19(16(23)9-12)26-20-18-15-7-6-14(22(3,4)5)10-17(15)27-21(18)25-11-24-20/h8-9,11,14H,6-7,10H2,1-5H3,(H,24,25,26)
InChIKeyJXXFDCYEIILEPH-UHFFFAOYSA-N
XLogP6.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.99
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
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-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010566
7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012229
N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110659942
N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide
CID 3960695
2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21010894
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
(7S)-N-(6-chloro-1H-isoindol-5-yl)-7-[1-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 160719911

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 110659945) is 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1cc(C)c(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)c(Cl)c1.
What is the InChIKey of 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JXXFDCYEIILEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3S/c1-12-8-13(2)19(16(23)9-12)26-20-18-15-7-6-14(22(3,4)5)10-17(15)27-21(18)25-11-24-20/h8-9,11,14H,6-7,10H2,1-5H3,(H,24,25,26).
What are the key properties of 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 399.99 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110659945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).