2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C16H28N6O2 — CID 122643262

IUPAC2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)N1CC2N=C(N(N)C3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C16H28N6O2/c1-4-18-15(23)21-10-13-12(16(21,2)3)9-19-14(20-13)22(17)11-5-7-24-8-6-11/h9,11,13H,4-8,10,17H2,1-3H3,(H,18,23)(H,19,20)
InChIKeyPMIUUPNNRRASKU-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.38
Rot. Bonds2

About 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643262) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643262
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)N1CC2N=C(N(N)C3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C16H28N6O2/c1-4-18-15(23)21-10-13-12(16(21,2)3)9-19-14(20-13)22(17)11-5-7-24-8-6-11/h9,11,13H,4-8,10,17H2,1-3H3,(H,18,23)(H,19,20)
InChIKeyPMIUUPNNRRASKU-UHFFFAOYSA-N
XLogP0.38
TPSA95.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643262) is 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CCNC(=O)N1CC2N=C(N(N)C3CCOCC3)NC=C2C1(C)C.
What is the InChIKey of 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is PMIUUPNNRRASKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-4-18-15(23)21-10-13-12(16(21,2)3)9-19-14(20-13)22(17)11-5-7-24-8-6-11/h9,11,13H,4-8,10,17H2,1-3H3,(H,18,23)(H,19,20).
What are the key properties of 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).