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

C20H36N6O3 — CID 122643228

IUPAC5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NNCC1CCCOC1
InChIInChI=1S/C20H36N6O3/c1-20(2)16-11-21-18(23-15-5-8-28-9-6-15)24-17(16)12-26(20)19(27)25-22-10-14-4-3-7-29-13-14/h11,14-15,17-18,21-24H,3-10,12-13H2,1-2H3,(H,25,27)
InChIKeyWINPTEMSSDIFQO-UHFFFAOYSA-N
MW408.55 g/mol
LogP0.22
Rot. Bonds5

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

5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (PubChem CID 122643228) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
PubChem CID122643228
Molecular FormulaC20H36N6O3
Molecular Weight408.55 g/mol
Exact Mass408.28
IUPAC Name5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NNCC1CCCOC1
InChIInChI=1S/C20H36N6O3/c1-20(2)16-11-21-18(23-15-5-8-28-9-6-15)24-17(16)12-26(20)19(27)25-22-10-14-4-3-7-29-13-14/h11,14-15,17-18,21-24H,3-10,12-13H2,1-2H3,(H,25,27)
InChIKeyWINPTEMSSDIFQO-UHFFFAOYSA-N
XLogP0.22
TPSA98.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (CID 122643228) is 5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-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)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide is CC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NNCC1CCCOC1.
What is the InChIKey of 5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The InChIKey is WINPTEMSSDIFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-20(2)16-11-21-18(23-15-5-8-28-9-6-15)24-17(16)12-26(20)19(27)25-22-10-14-4-3-7-29-13-14/h11,14-15,17-18,21-24H,3-10,12-13H2,1-2H3,(H,25,27).
What are the key properties of 5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide has a molecular weight of 408.55 g/mol, XLogP of 0.22, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 122643228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).