6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one

C16H25N7O3 — CID 170025368

IUPAC6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one
SMILESCC[C@@]12CN(c3nc(C)n(C)n3)[C@@H](C(N3C=C(C)C(N)NC3=O)O1)[C@@H]2O
InChIInChI=1S/C16H25N7O3/c1-5-16-7-23(14-18-9(3)21(4)20-14)10(11(16)24)13(26-16)22-6-8(2)12(17)19-15(22)25/h6,10-13,24H,5,7,17H2,1-4H3,(H,19,25)/t10-,11+,12?,13?,16+/m1/s1
InChIKeyBNGLLEPIVAGLIE-GZBFDVAVSA-N
MW363.42 g/mol
LogP-0.61
Rot. Bonds3

About 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one

6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one (PubChem CID 170025368) has the molecular formula C16H25N7O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one
PubChem CID170025368
Molecular FormulaC16H25N7O3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one
SMILESCC[C@@]12CN(c3nc(C)n(C)n3)[C@@H](C(N3C=C(C)C(N)NC3=O)O1)[C@@H]2O
InChIInChI=1S/C16H25N7O3/c1-5-16-7-23(14-18-9(3)21(4)20-14)10(11(16)24)13(26-16)22-6-8(2)12(17)19-15(22)25/h6,10-13,24H,5,7,17H2,1-4H3,(H,19,25)/t10-,11+,12?,13?,16+/m1/s1
InChIKeyBNGLLEPIVAGLIE-GZBFDVAVSA-N
XLogP-0.61
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one (CID 170025368) is 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one is CC[C@@]12CN(c3nc(C)n(C)n3)[C@@H](C(N3C=C(C)C(N)NC3=O)O1)[C@@H]2O.
What is the InChIKey of 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
The InChIKey is BNGLLEPIVAGLIE-GZBFDVAVSA-N. The full InChI is InChI=1S/C16H25N7O3/c1-5-16-7-23(14-18-9(3)21(4)20-14)10(11(16)24)13(26-16)22-6-8(2)12(17)19-15(22)25/h6,10-13,24H,5,7,17H2,1-4H3,(H,19,25)/t10-,11+,12?,13?,16+/m1/s1.
What are the key properties of 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one has a molecular weight of 363.42 g/mol, XLogP of -0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 170025368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).