2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C14H24IN7O2 — CID 122643192

IUPAC2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILES[H]/N=N/C(=O)N1CC2NC(N(N)C3CCOCC3)N(I)C=C2C1(C)C
InChIInChI=1S/C14H24IN7O2/c1-14(2)10-7-21(15)12(22(17)9-3-5-24-6-4-9)18-11(10)8-20(14)13(23)19-16/h7,9,11-12,16,18H,3-6,8,17H2,1-2H3/b19-16+
InChIKeyXBKWIFRMVFGGDV-KNTRCKAVSA-N
MW449.30 g/mol
LogP1.38
Rot. Bonds2

About 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643192) has the molecular formula C14H24IN7O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643192
Molecular FormulaC14H24IN7O2
Molecular Weight449.30 g/mol
Exact Mass449.10
IUPAC Name2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILES[H]/N=N/C(=O)N1CC2NC(N(N)C3CCOCC3)N(I)C=C2C1(C)C
InChIInChI=1S/C14H24IN7O2/c1-14(2)10-7-21(15)12(22(17)9-3-5-24-6-4-9)18-11(10)8-20(14)13(23)19-16/h7,9,11-12,16,18H,3-6,8,17H2,1-2H3/b19-16+
InChIKeyXBKWIFRMVFGGDV-KNTRCKAVSA-N
XLogP1.38
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643192) is 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide is [H]/N=N/C(=O)N1CC2NC(N(N)C3CCOCC3)N(I)C=C2C1(C)C.
What is the InChIKey of 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is XBKWIFRMVFGGDV-KNTRCKAVSA-N. The full InChI is InChI=1S/C14H24IN7O2/c1-14(2)10-7-21(15)12(22(17)9-3-5-24-6-4-9)18-11(10)8-20(14)13(23)19-16/h7,9,11-12,16,18H,3-6,8,17H2,1-2H3/b19-16+.
What are the key properties of 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 449.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).