(5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide

C16H16N6O2 — CID 171625494

IUPAC(5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide
SMILESCOc1cnc(NC(=O)c2cc3c(n4cnnc24)CC[C@@H]3C)nc1
InChIInChI=1S/C16H16N6O2/c1-9-3-4-13-11(9)5-12(14-21-19-8-22(13)14)15(23)20-16-17-6-10(24-2)7-18-16/h5-9H,3-4H2,1-2H3,(H,17,18,20,23)/t9-/m0/s1
InChIKeyHXSGXFYRYANAIF-VIFPVBQESA-N
MW324.34 g/mol
LogP1.83
Rot. Bonds3

About (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide

(5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide (PubChem CID 171625494) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide.

Molecular Properties

Compound Name(5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide
PubChem CID171625494
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name(5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide
SMILESCOc1cnc(NC(=O)c2cc3c(n4cnnc24)CC[C@@H]3C)nc1
InChIInChI=1S/C16H16N6O2/c1-9-3-4-13-11(9)5-12(14-21-19-8-22(13)14)15(23)20-16-17-6-10(24-2)7-18-16/h5-9H,3-4H2,1-2H3,(H,17,18,20,23)/t9-/m0/s1
InChIKeyHXSGXFYRYANAIF-VIFPVBQESA-N
XLogP1.83
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide?
The IUPAC name of (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide (CID 171625494) is (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide.
What is the SMILES notation for (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide?
The canonical SMILES for (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide is COc1cnc(NC(=O)c2cc3c(n4cnnc24)CC[C@@H]3C)nc1.
What is the InChIKey of (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide?
The InChIKey is HXSGXFYRYANAIF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16N6O2/c1-9-3-4-13-11(9)5-12(14-21-19-8-22(13)14)15(23)20-16-17-6-10(24-2)7-18-16/h5-9H,3-4H2,1-2H3,(H,17,18,20,23)/t9-/m0/s1.
What are the key properties of (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide?
(5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(5-methoxypyrimidin-2-yl)-5-methyl-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-8-carboxamide is sourced from PubChem (CID 171625494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).