8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H27N7O2 — CID 155565735

IUPAC8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIInChI=1S/C28H27N7O2/c1-32-19-16-29-24(32)20-33-17-12-28(13-18-33)25(36)34(27(37)35(28)26-30-14-5-15-31-26)23-10-8-22(9-11-23)21-6-3-2-4-7-21/h2-11,14-16,19H,12-13,17-18,20H2,1H3
InChIKeyXFDLXPQRAGQNLN-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.89
Rot. Bonds5

About 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 155565735) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID155565735
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIInChI=1S/C28H27N7O2/c1-32-19-16-29-24(32)20-33-17-12-28(13-18-33)25(36)34(27(37)35(28)26-30-14-5-15-31-26)23-10-8-22(9-11-23)21-6-3-2-4-7-21/h2-11,14-16,19H,12-13,17-18,20H2,1H3
InChIKeyXFDLXPQRAGQNLN-UHFFFAOYSA-N
XLogP3.89
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 155565735) is 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XFDLXPQRAGQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-32-19-16-29-24(32)20-33-17-12-28(13-18-33)25(36)34(27(37)35(28)26-30-14-5-15-31-26)23-10-8-22(9-11-23)21-6-3-2-4-7-21/h2-11,14-16,19H,12-13,17-18,20H2,1H3.
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 493.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 155565735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).