5-amino-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

C17H20N8O2 — CID 86299386

IUPAC5-amino-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)CCNC3
InChIInChI=1S/C17H20N8O2/c1-9(2)27-17-12(6-20-8-21-17)23-16(26)13-14(18)24-25-7-10-5-19-4-3-11(10)22-15(13)25/h6-9,19H,3-5H2,1-2H3,(H2,18,24)(H,23,26)
InChIKeyBDECLSGFTAVZES-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.79
Rot. Bonds4

About 5-amino-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-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 86299386) has the molecular formula C17H20N8O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-amino-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-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 CID86299386
Molecular FormulaC17H20N8O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name5-amino-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)CCNC3
InChIInChI=1S/C17H20N8O2/c1-9(2)27-17-12(6-20-8-21-17)23-16(26)13-14(18)24-25-7-10-5-19-4-3-11(10)22-15(13)25/h6-9,19H,3-5H2,1-2H3,(H2,18,24)(H,23,26)
InChIKeyBDECLSGFTAVZES-UHFFFAOYSA-N
XLogP0.79
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-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-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 86299386) is 5-amino-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-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-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)CCNC3.
What is the InChIKey of 5-amino-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 BDECLSGFTAVZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2/c1-9(2)27-17-12(6-20-8-21-17)23-16(26)13-14(18)24-25-7-10-5-19-4-3-11(10)22-15(13)25/h6-9,19H,3-5H2,1-2H3,(H2,18,24)(H,23,26).
What are the key properties of 5-amino-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-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 368.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-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 86299386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).