(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C6H10N4O2 — CID 702901

IUPAC(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C6H10N4O2/c1-2-10-4-3(8-6(10)12)7-5(11)9-4/h3-4H,2H2,1H3,(H,8,12)(H2,7,9,11)/t3-,4+/m0/s1
InChIKeyAMGQLHWRQVRXSH-IUYQGCFVSA-N
MW170.17 g/mol
LogP-1.00
Rot. Bonds1

About (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 702901) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID702901
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C6H10N4O2/c1-2-10-4-3(8-6(10)12)7-5(11)9-4/h3-4H,2H2,1H3,(H,8,12)(H2,7,9,11)/t3-,4+/m0/s1
InChIKeyAMGQLHWRQVRXSH-IUYQGCFVSA-N
XLogP-1.00
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aS)-3,6-diethyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 698690
4-(2-methylbutyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 18339352
4-(propan-2-yloxymethyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 66779108
2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071328
2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071327
3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid
CID 1255331
(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 99646895
4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
CID 130008289
4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 6948548
2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid
CID 7021952
1,4-diethyl-1,3-diazetidin-2-one;ethane
CID 142054543
(2S)-5-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-2-aminopentanoic acid
CID 7300382

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 702901) is (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is AMGQLHWRQVRXSH-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-2-10-4-3(8-6(10)12)7-5(11)9-4/h3-4H,2H2,1H3,(H,8,12)(H2,7,9,11)/t3-,4+/m0/s1.
What are the key properties of (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 170.17 g/mol, XLogP of -1.00, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 702901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).