5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

C18H22N8O2 — CID 90409151

IUPAC5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCC(C)Oc1ncncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(C)C3
InChIInChI=1S/C18H22N8O2/c1-10(2)28-18-13(6-20-9-21-18)23-17(27)14-15(19)24-26-8-11-7-25(3)5-4-12(11)22-16(14)26/h6,8-10H,4-5,7H2,1-3H3,(H2,19,24)(H,23,27)
InChIKeyIPGSYIZYBLWJSL-UHFFFAOYSA-N
MW382.43 g/mol
LogP1.13
Rot. Bonds4

About 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (PubChem CID 90409151) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
PubChem CID90409151
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCC(C)Oc1ncncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(C)C3
InChIInChI=1S/C18H22N8O2/c1-10(2)28-18-13(6-20-9-21-18)23-17(27)14-15(19)24-26-8-11-7-25(3)5-4-12(11)22-16(14)26/h6,8-10H,4-5,7H2,1-3H3,(H2,19,24)(H,23,27)
InChIKeyIPGSYIZYBLWJSL-UHFFFAOYSA-N
XLogP1.13
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The IUPAC name of 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (CID 90409151) is 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The canonical SMILES for 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is CC(C)Oc1ncncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(C)C3.
What is the InChIKey of 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The InChIKey is IPGSYIZYBLWJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-10(2)28-18-13(6-20-9-21-18)23-17(27)14-15(19)24-26-8-11-7-25(3)5-4-12(11)22-16(14)26/h6,8-10H,4-5,7H2,1-3H3,(H2,19,24)(H,23,27).
What are the key properties of 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-methyl-N-(4-propan-2-yloxypyrimidin-5-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 90409151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).