4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline

C20H22N4OS — CID 155807823

IUPAC4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C20H22N4OS/c21-14-7-5-13(6-8-14)18-22-19(24-9-11-25-12-10-24)17-15-3-1-2-4-16(15)26-20(17)23-18/h5-8H,1-4,9-12,21H2
InChIKeyYVBCAFJNGHZFHZ-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.66
Rot. Bonds2

About 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline

4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline (PubChem CID 155807823) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline.

Molecular Properties

Compound Name4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline
PubChem CID155807823
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)c3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C20H22N4OS/c21-14-7-5-13(6-8-14)18-22-19(24-9-11-25-12-10-24)17-15-3-1-2-4-16(15)26-20(17)23-18/h5-8H,1-4,9-12,21H2
InChIKeyYVBCAFJNGHZFHZ-UHFFFAOYSA-N
XLogP3.66
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 155807821
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725
4-[4-[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2436629
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 93122778
cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935
2-[4-[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]ethanol
CID 2471386
4-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine-3-carboxamide
CID 133452655
4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)aniline
CID 89181841
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 82065569
1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 17420312

Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline?
The IUPAC name of 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline (CID 155807823) is 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline.
What is the SMILES notation for 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline?
The canonical SMILES for 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline is Nc1ccc(-c2nc(N3CCOCC3)c3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline?
The InChIKey is YVBCAFJNGHZFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c21-14-7-5-13(6-8-14)18-22-19(24-9-11-25-12-10-24)17-15-3-1-2-4-16(15)26-20(17)23-18/h5-8H,1-4,9-12,21H2.
What are the key properties of 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline?
4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline has a molecular weight of 366.49 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)aniline is sourced from PubChem (CID 155807823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).