N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H26N4O3S — CID 11464469

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cc2c(cc1CNc1nc(N3CCOCC3)nc3c1C1CCCCC1S3)OCO2
InChIInChI=1S/C22H26N4O3S/c1-2-4-18-15(3-1)19-20(23-12-14-5-6-16-17(11-14)29-13-28-16)24-22(25-21(19)30-18)26-7-9-27-10-8-26/h5-6,11,15,18H,1-4,7-10,12-13H2,(H,23,24,25)
InChIKeyVFRAQVBEXOPFLH-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.79
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 11464469) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID11464469
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cc2c(cc1CNc1nc(N3CCOCC3)nc3c1C1CCCCC1S3)OCO2
InChIInChI=1S/C22H26N4O3S/c1-2-4-18-15(3-1)19-20(23-12-14-5-6-16-17(11-14)29-13-28-16)24-22(25-21(19)30-18)26-7-9-27-10-8-26/h5-6,11,15,18H,1-4,7-10,12-13H2,(H,23,24,25)
InChIKeyVFRAQVBEXOPFLH-UHFFFAOYSA-N
XLogP3.79
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,2,4-triazol-1-yl)-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 11361824
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile
CID 21184038
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
4-N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 22542508
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylpyrimidin-5-yl)acetamide
CID 122298889
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 11464469) is N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cc2c(cc1CNc1nc(N3CCOCC3)nc3c1C1CCCCC1S3)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VFRAQVBEXOPFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-4-18-15(3-1)19-20(23-12-14-5-6-16-17(11-14)29-13-28-16)24-22(25-21(19)30-18)26-7-9-27-10-8-26/h5-6,11,15,18H,1-4,7-10,12-13H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 426.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11464469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).