3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C26H30N6O4 — CID 164612611

IUPAC3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)C4)C3=O)c(=O)oc2c1
InChIInChI=1S/C26H30N6O4/c1-4-30(5-2)18-7-8-19-17(3)20(22(33)36-21(19)15-18)9-13-32-23(34)26(29-25(32)35)10-14-31(16-26)24-27-11-6-12-28-24/h6-8,11-12,15H,4-5,9-10,13-14,16H2,1-3H3,(H,29,35)
InChIKeyVQLZTFGALYLVED-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.48
Rot. Bonds7

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 164612611) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID164612611
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)C4)C3=O)c(=O)oc2c1
InChIInChI=1S/C26H30N6O4/c1-4-30(5-2)18-7-8-19-17(3)20(22(33)36-21(19)15-18)9-13-32-23(34)26(29-25(32)35)10-14-31(16-26)24-27-11-6-12-28-24/h6-8,11-12,15H,4-5,9-10,13-14,16H2,1-3H3,(H,29,35)
InChIKeyVQLZTFGALYLVED-UHFFFAOYSA-N
XLogP2.48
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 164612611) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)C4)C3=O)c(=O)oc2c1.
What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is VQLZTFGALYLVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-4-30(5-2)18-7-8-19-17(3)20(22(33)36-21(19)15-18)9-13-32-23(34)26(29-25(32)35)10-14-31(16-26)24-27-11-6-12-28-24/h6-8,11-12,15H,4-5,9-10,13-14,16H2,1-3H3,(H,29,35).
What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 490.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 164612611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).