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

C19H34N6O3 — CID 122643153

IUPAC5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NNC1CCOCC1
InChIInChI=1S/C19H34N6O3/c1-19(2)15-11-20-17(21-13-3-7-27-8-4-13)22-16(15)12-25(19)18(26)24-23-14-5-9-28-10-6-14/h11,13-14,16-17,20-23H,3-10,12H2,1-2H3,(H,24,26)
InChIKeyXUUQZIXYHZDIDW-UHFFFAOYSA-N
MW394.52 g/mol
LogP-0.03
Rot. Bonds4

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

5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (PubChem CID 122643153) has the molecular formula C19H34N6O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
PubChem CID122643153
Molecular FormulaC19H34N6O3
Molecular Weight394.52 g/mol
Exact Mass394.27
IUPAC Name5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)NNC1CCOCC1
InChIInChI=1S/C19H34N6O3/c1-19(2)15-11-20-17(21-13-3-7-27-8-4-13)22-16(15)12-25(19)18(26)24-23-14-5-9-28-10-6-14/h11,13-14,16-17,20-23H,3-10,12H2,1-2H3,(H,24,26)
InChIKeyXUUQZIXYHZDIDW-UHFFFAOYSA-N
XLogP-0.03
TPSA98.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-0.03
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-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (CID 122643153) is 5,5-dimethyl-N'-(oxan-4-yl)-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-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 5,5-dimethyl-N'-(oxan-4-yl)-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)NNC1CCOCC1.
What is the InChIKey of 5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The InChIKey is XUUQZIXYHZDIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O3/c1-19(2)15-11-20-17(21-13-3-7-27-8-4-13)22-16(15)12-25(19)18(26)24-23-14-5-9-28-10-6-14/h11,13-14,16-17,20-23H,3-10,12H2,1-2H3,(H,24,26).
What are the key properties of 5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide has a molecular weight of 394.52 g/mol, XLogP of -0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N'-(oxan-4-yl)-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 122643153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).