(7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C14H20N4O2 — CID 99781689

IUPAC(7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)Cn1ccnc1CN1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C14H20N4O2/c1-10(2)8-16-7-5-15-12(16)9-18-13(19)11-4-3-6-17(11)14(18)20/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLFGZPCNPTBGCAF-NSHDSACASA-N
MW276.34 g/mol
LogP1.47
Rot. Bonds4

About (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 99781689) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID99781689
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)Cn1ccnc1CN1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C14H20N4O2/c1-10(2)8-16-7-5-15-12(16)9-18-13(19)11-4-3-6-17(11)14(18)20/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLFGZPCNPTBGCAF-NSHDSACASA-N
XLogP1.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 99781689) is (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CC(C)Cn1ccnc1CN1C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is LFGZPCNPTBGCAF-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10(2)8-16-7-5-15-12(16)9-18-13(19)11-4-3-6-17(11)14(18)20/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 276.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 99781689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).