N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C23H22N4S — CID 18686833

IUPACN-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CCNc2nc(-c3ccccn3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H22N4S/c1-2-8-16(9-3-1)13-15-25-22-20-17-10-4-5-12-19(17)28-23(20)27-21(26-22)18-11-6-7-14-24-18/h1-3,6-9,11,14H,4-5,10,12-13,15H2,(H,25,26,27)
InChIKeyHFXDDQIEOCBZTJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.29
Rot. Bonds5

About N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18686833) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18686833
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC NameN-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CCNc2nc(-c3ccccn3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H22N4S/c1-2-8-16(9-3-1)13-15-25-22-20-17-10-4-5-12-19(17)28-23(20)27-21(26-22)18-11-6-7-14-24-18/h1-3,6-9,11,14H,4-5,10,12-13,15H2,(H,25,26,27)
InChIKeyHFXDDQIEOCBZTJ-UHFFFAOYSA-N
XLogP5.29
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
N-[4-[2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]acetamide
CID 133287899
10-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30226027
5,6-dimethyl-N-(2-phenylethyl)-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460352
2-pyridin-2-yl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 133415436
N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 133289620
N-(4-methylsulfanylbutyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133311451
6-nitro-N-(2-phenylethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460262
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N-ethyl-10-pyrazin-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189359
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499
N-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 3484643

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18686833) is N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1ccc(CCNc2nc(-c3ccccn3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HFXDDQIEOCBZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c1-2-8-16(9-3-1)13-15-25-22-20-17-10-4-5-12-19(17)28-23(20)27-21(26-22)18-11-6-7-14-24-18/h1-3,6-9,11,14H,4-5,10,12-13,15H2,(H,25,26,27).
What are the key properties of N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 386.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).