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

C16H21N3OS — CID 65334670

IUPACN-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2CCOCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H21N3OS/c1-17-15-13-11-4-2-3-5-12(11)21-16(13)19-14(18-15)10-6-8-20-9-7-10/h10H,2-9H2,1H3,(H,17,18,19)
InChIKeyRNPVGXCPYQKEPH-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.51
Rot. Bonds2

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

N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 65334670) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID65334670
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2CCOCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H21N3OS/c1-17-15-13-11-4-2-3-5-12(11)21-16(13)19-14(18-15)10-6-8-20-9-7-10/h10H,2-9H2,1H3,(H,17,18,19)
InChIKeyRNPVGXCPYQKEPH-UHFFFAOYSA-N
XLogP3.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-methyl-10-(4-methylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63487286
N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 80630916
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
2-cyclopropyl-N-[1-(oxolan-3-yloxy)propan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133348442
[10-(oxan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 65334127
[2-(oxolan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 65328723
2-tert-butyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 63486426
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 52897218
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
N-ethyl-10-(oxolan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 65328320

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 65334670) is N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CNc1nc(C2CCOCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RNPVGXCPYQKEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-17-15-13-11-4-2-3-5-12(11)21-16(13)19-14(18-15)10-6-8-20-9-7-10/h10H,2-9H2,1H3,(H,17,18,19).
What are the key properties of N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 303.43 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 65334670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).