2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H31N3O2S — CID 42839461

IUPAC2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3)CC(C)(C)O
InChIInChI=1S/C20H31N3O2S/c1-12(2)9-23(11-20(4,5)25)10-16-21-18(24)17-14-7-6-13(3)8-15(14)26-19(17)22-16/h12-13,25H,6-11H2,1-5H3,(H,21,22,24)
InChIKeyTYAAQGTZZVSWPH-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.34
Rot. Bonds6

About 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42839461) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42839461
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3)CC(C)(C)O
InChIInChI=1S/C20H31N3O2S/c1-12(2)9-23(11-20(4,5)25)10-16-21-18(24)17-14-7-6-13(3)8-15(14)26-19(17)22-16/h12-13,25H,6-11H2,1-5H3,(H,21,22,24)
InChIKeyTYAAQGTZZVSWPH-UHFFFAOYSA-N
XLogP3.34
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-2-[[ethyl-[(2R)-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93196247
(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98754533
(7S)-2-[[[(2S)-2-hydroxypropyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98630196
2-[[ethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46018051
(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194633
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016363
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
(7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194607
(7S)-2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-prop-2-enylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99728231
(7R)-2-[[cyclopropyl-[(2R)-3-ethoxy-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194604
(7R)-2-[[benzyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194580

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42839461) is 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3)CC(C)(C)O.
What is the InChIKey of 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is TYAAQGTZZVSWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-12(2)9-23(11-20(4,5)25)10-16-21-18(24)17-14-7-6-13(3)8-15(14)26-19(17)22-16/h12-13,25H,6-11H2,1-5H3,(H,21,22,24).
What are the key properties of 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 377.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).