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

C14H23IN6O2 — CID 122643181

IUPACN-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)N=NI
InChIInChI=1S/C14H23IN6O2/c1-14(2)10-7-16-12(17-9-3-5-23-6-4-9)18-11(10)8-21(14)13(22)19-20-15/h7,9,11-12,16-18H,3-6,8H2,1-2H3
InChIKeyOVTRWIVBNPMWRB-UHFFFAOYSA-N
MW434.28 g/mol
LogP1.50
Rot. Bonds2

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

N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643181) has the molecular formula C14H23IN6O2 and a molecular weight of 434.28 g/mol. Its IUPAC name is N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643181
Molecular FormulaC14H23IN6O2
Molecular Weight434.28 g/mol
Exact Mass434.09
IUPAC NameN-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)N=NI
InChIInChI=1S/C14H23IN6O2/c1-14(2)10-7-16-12(17-9-3-5-23-6-4-9)18-11(10)8-21(14)13(22)19-20-15/h7,9,11-12,16-18H,3-6,8H2,1-2H3
InChIKeyOVTRWIVBNPMWRB-UHFFFAOYSA-N
XLogP1.50
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 51.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 122643117
CID 122643117
CID 122643135
CID 122643135
CID 122643153
CID 122643153
CID 122643188
CID 122643188
CID 122643190
CID 122643190
CID 122643192
CID 122643192
CID 122643208
CID 122643208
CID 122643215
CID 122643215
CID 122643216
CID 122643216
CID 122643241
CID 122643241
CID 122643249
CID 122643249
CID 122643265
CID 122643265

Frequently Asked Questions

What is the IUPAC name of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643181) is N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(NC3CCOCC3)NC2CN1C(=O)N=NI.
What is the InChIKey of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is OVTRWIVBNPMWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN6O2/c1-14(2)10-7-16-12(17-9-3-5-23-6-4-9)18-11(10)8-21(14)13(22)19-20-15/h7,9,11-12,16-18H,3-6,8H2,1-2H3.
What are the key properties of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 434.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).