5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine

C19H22N6O2S — CID 57387650

IUPAC5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine
SMILESCC1(C)OCCc2c1sc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C19H22N6O2S/c1-19(2)15-12(3-6-27-19)13-14(28-15)17(25-4-7-26-8-5-25)24-16(23-13)11-9-21-18(20)22-10-11/h9-10H,3-8H2,1-2H3,(H2,20,21,22)
InChIKeyHCOIXYNBLGBZPJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.37
Rot. Bonds2

About 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine

5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine (PubChem CID 57387650) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine
PubChem CID57387650
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine
SMILESCC1(C)OCCc2c1sc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C19H22N6O2S/c1-19(2)15-12(3-6-27-19)13-14(28-15)17(25-4-7-26-8-5-25)24-16(23-13)11-9-21-18(20)22-10-11/h9-10H,3-8H2,1-2H3,(H2,20,21,22)
InChIKeyHCOIXYNBLGBZPJ-UHFFFAOYSA-N
XLogP2.37
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine (CID 57387650) is 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine is CC1(C)OCCc2c1sc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
The InChIKey is HCOIXYNBLGBZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-19(2)15-12(3-6-27-19)13-14(28-15)17(25-4-7-26-8-5-25)24-16(23-13)11-9-21-18(20)22-10-11/h9-10H,3-8H2,1-2H3,(H2,20,21,22).
What are the key properties of 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine has a molecular weight of 398.49 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10,10-dimethyl-6-morpholin-4-yl-11-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 57387650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).