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

C14H22N6O2 — CID 122643117

IUPACN-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILES[H]/N=N/C(=O)N1CC2N=C(NC3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C14H22N6O2/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/h7,9,11,15H,3-6,8H2,1-2H3,(H2,16,17,18)/b19-15+
InChIKeyKEBDGMFIPFBEQA-XDJHFCHBSA-N
MW306.37 g/mol
LogP1.21
Rot. Bonds1

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

N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643117) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643117
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC NameN-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILES[H]/N=N/C(=O)N1CC2N=C(NC3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C14H22N6O2/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/h7,9,11,15H,3-6,8H2,1-2H3,(H2,16,17,18)/b19-15+
InChIKeyKEBDGMFIPFBEQA-XDJHFCHBSA-N
XLogP1.21
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643117) is N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is [H]/N=N/C(=O)N1CC2N=C(NC3CCOCC3)NC=C2C1(C)C.
What is the InChIKey of N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is KEBDGMFIPFBEQA-XDJHFCHBSA-N. The full InChI is InChI=1S/C14H22N6O2/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/h7,9,11,15H,3-6,8H2,1-2H3,(H2,16,17,18)/b19-15+.
What are the key properties of N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).