2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C16H21N3OS — CID 116728385

IUPAC2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCOC(c1nc(N)c2c3c(sc2n1)CCCC3)C1CC1
InChIInChI=1S/C16H21N3OS/c1-2-20-13(9-7-8-9)15-18-14(17)12-10-5-3-4-6-11(10)21-16(12)19-15/h9,13H,2-8H2,1H3,(H2,17,18,19)
InChIKeyFRRNSQPZYYGITO-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.64
Rot. Bonds4

About 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 116728385) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID116728385
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCOC(c1nc(N)c2c3c(sc2n1)CCCC3)C1CC1
InChIInChI=1S/C16H21N3OS/c1-2-20-13(9-7-8-9)15-18-14(17)12-10-5-3-4-6-11(10)21-16(12)19-15/h9,13H,2-8H2,1H3,(H2,17,18,19)
InChIKeyFRRNSQPZYYGITO-UHFFFAOYSA-N
XLogP3.64
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

10-(1-methoxy-2-methylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116728388
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 116703615
2-(1-ethoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 64534822
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116775387
4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 116701230
ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 15497009
2-(1-ethoxyethyl)-N-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 64534823
[2-[cyclopropyl(ethoxy)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]hydrazine
CID 116730274
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
2-[cyclopropyl(ethoxy)methyl]-N-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 116728703
10-(5,6-dimethyl-1,4-dithian-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 103346566

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 116728385) is 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCOC(c1nc(N)c2c3c(sc2n1)CCCC3)C1CC1.
What is the InChIKey of 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FRRNSQPZYYGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-20-13(9-7-8-9)15-18-14(17)12-10-5-3-4-6-11(10)21-16(12)19-15/h9,13H,2-8H2,1H3,(H2,17,18,19).
What are the key properties of 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 303.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(ethoxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 116728385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).