5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide

C14H26N6O2 — CID 122643188

IUPAC5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NN
InChIInChI=1S/C14H26N6O2/c1-14(2)10-7-16-12(17-9-3-5-22-6-4-9)18-11(10)8-20(14)13(21)19-15/h7,9,11-12,16-18H,3-6,8,15H2,1-2H3,(H,19,21)
InChIKeyKOGKZOKDEBTHSE-UHFFFAOYSA-N
MW310.40 g/mol
LogP-0.84
Rot. Bonds2

About 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide

5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (PubChem CID 122643188) has the molecular formula C14H26N6O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
PubChem CID122643188
Molecular FormulaC14H26N6O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Name5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NN
InChIInChI=1S/C14H26N6O2/c1-14(2)10-7-16-12(17-9-3-5-22-6-4-9)18-11(10)8-20(14)13(21)19-15/h7,9,11-12,16-18H,3-6,8,15H2,1-2H3,(H,19,21)
InChIKeyKOGKZOKDEBTHSE-UHFFFAOYSA-N
XLogP-0.84
TPSA103.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (CID 122643188) is 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide is CC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NN.
What is the InChIKey of 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The InChIKey is KOGKZOKDEBTHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O2/c1-14(2)10-7-16-12(17-9-3-5-22-6-4-9)18-11(10)8-20(14)13(21)19-15/h7,9,11-12,16-18H,3-6,8,15H2,1-2H3,(H,19,21).
What are the key properties of 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide has a molecular weight of 310.40 g/mol, XLogP of -0.84, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 122643188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).