1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

C28H38N4O3 — CID 15931

IUPAC1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)CC#CCN1C(=O)N(CC#CCN(CC)CC)C(=O)C(CC)(c2ccccc2)C1=O
InChIInChI=1S/C28H38N4O3/c1-6-28(24-18-12-11-13-19-24)25(33)31(22-16-14-20-29(7-2)8-3)27(35)32(26(28)34)23-17-15-21-30(9-4)10-5/h11-13,18-19H,6-10,20-23H2,1-5H3
InChIKeyICASDAVVPDNQRW-UHFFFAOYSA-N
MW478.64 g/mol
LogP2.82
Rot. Bonds10

About 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 15931) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID15931
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)CC#CCN1C(=O)N(CC#CCN(CC)CC)C(=O)C(CC)(c2ccccc2)C1=O
InChIInChI=1S/C28H38N4O3/c1-6-28(24-18-12-11-13-19-24)25(33)31(22-16-14-20-29(7-2)8-3)27(35)32(26(28)34)23-17-15-21-30(9-4)10-5/h11-13,18-19H,6-10,20-23H2,1-5H3
InChIKeyICASDAVVPDNQRW-UHFFFAOYSA-N
XLogP2.82
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione (CID 15931) is 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione is CCN(CC)CC#CCN1C(=O)N(CC#CCN(CC)CC)C(=O)C(CC)(c2ccccc2)C1=O.
What is the InChIKey of 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ICASDAVVPDNQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-6-28(24-18-12-11-13-19-24)25(33)31(22-16-14-20-29(7-2)8-3)27(35)32(26(28)34)23-17-15-21-30(9-4)10-5/h11-13,18-19H,6-10,20-23H2,1-5H3.
What are the key properties of 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 478.64 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 15931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).