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

C14H24N6O2 — CID 122643216

IUPACN-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILES[H]/N=N/C(=O)N1CC2NC(NC3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C14H24N6O2/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/h7,9,11-12,15-18H,3-6,8H2,1-2H3/b19-15+
InChIKeyGSTAQURQNTXJTL-XDJHFCHBSA-N
MW308.39 g/mol
LogP0.73
Rot. Bonds2

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

N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643216) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643216
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC NameN-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILES[H]/N=N/C(=O)N1CC2NC(NC3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C14H24N6O2/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/h7,9,11-12,15-18H,3-6,8H2,1-2H3/b19-15+
InChIKeyGSTAQURQNTXJTL-XDJHFCHBSA-N
XLogP0.73
TPSA101.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 50.73
H-Bond Donors ≤ 54
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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Related Compounds

N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643117
N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643135
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
2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643168
N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643181
5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
CID 122643188
5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643190
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
5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3R)-piperidin-3-yl]-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
CID 122643208
(7aS)-N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643215
5,5-dimethyl-2-(oxan-4-ylamino)-N'-(oxan-3-ylmethyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
CID 122643228
5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643241

Frequently Asked Questions

What is the IUPAC name of N-imino-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-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643216) is N-imino-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-imino-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-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is [H]/N=N/C(=O)N1CC2NC(NC3CCOCC3)NC=C2C1(C)C.
What is the InChIKey of N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is GSTAQURQNTXJTL-XDJHFCHBSA-N. The full InChI is InChI=1S/C14H24N6O2/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/h7,9,11-12,15-18H,3-6,8H2,1-2H3/b19-15+.
What are the key properties of N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-imino-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 308.39 g/mol, XLogP of 0.73, 2 rotatable bonds, 4 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)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).