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

C28H25N5O2S — CID 155563031

IUPAC3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCN(Cc3cccs3)CC2)N1c1ncccn1
InChIInChI=1S/C28H25N5O2S/c34-25-28(13-17-31(18-14-28)20-24-8-4-19-36-24)33(26-29-15-5-16-30-26)27(35)32(25)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-12,15-16,19H,13-14,17-18,20H2
InChIKeyCBTFGYCZFGWWPE-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.21
Rot. Bonds5

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

3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 155563031) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID155563031
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCN(Cc3cccs3)CC2)N1c1ncccn1
InChIInChI=1S/C28H25N5O2S/c34-25-28(13-17-31(18-14-28)20-24-8-4-19-36-24)33(26-29-15-5-16-30-26)27(35)32(25)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-12,15-16,19H,13-14,17-18,20H2
InChIKeyCBTFGYCZFGWWPE-UHFFFAOYSA-N
XLogP5.21
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 155563031) is 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCN(Cc3cccs3)CC2)N1c1ncccn1.
What is the InChIKey of 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CBTFGYCZFGWWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c34-25-28(13-17-31(18-14-28)20-24-8-4-19-36-24)33(26-29-15-5-16-30-26)27(35)32(25)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-12,15-16,19H,13-14,17-18,20H2.
What are the key properties of 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 495.61 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-1-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 155563031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).