1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

C27H39N9O12 — CID 5086374

IUPAC1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1(C)NC(=O)N(CC(O)Cn2c(=O)n(CC(O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(CC(O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O
InChIInChI=1S/C27H39N9O12/c1-25(2)16(40)31(19(43)28-25)7-13(37)10-34-22(46)35(11-14(38)8-32-17(41)26(3,4)29-20(32)44)24(48)36(23(34)47)12-15(39)9-33-18(42)27(5,6)30-21(33)45/h13-15,37-39H,7-12H2,1-6H3,(H,28,43)(H,29,44)(H,30,45)
InChIKeyDHNYXBLTTAVBLW-UHFFFAOYSA-N
MW681.66 g/mol
LogP-4.75
Rot. Bonds12

About 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 5086374) has the molecular formula C27H39N9O12 and a molecular weight of 681.66 g/mol. Its IUPAC name is 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID5086374
Molecular FormulaC27H39N9O12
Molecular Weight681.66 g/mol
Exact Mass681.27
IUPAC Name1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1(C)NC(=O)N(CC(O)Cn2c(=O)n(CC(O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(CC(O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O
InChIInChI=1S/C27H39N9O12/c1-25(2)16(40)31(19(43)28-25)7-13(37)10-34-22(46)35(11-14(38)8-32-17(41)26(3,4)29-20(32)44)24(48)36(23(34)47)12-15(39)9-33-18(42)27(5,6)30-21(33)45/h13-15,37-39H,7-12H2,1-6H3,(H,28,43)(H,29,44)(H,30,45)
InChIKeyDHNYXBLTTAVBLW-UHFFFAOYSA-N
XLogP-4.75
TPSA274.92 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.66
LogP ≤ 5-4.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (CID 5086374) is 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is CC1(C)NC(=O)N(CC(O)Cn2c(=O)n(CC(O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(CC(O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O.
What is the InChIKey of 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DHNYXBLTTAVBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9O12/c1-25(2)16(40)31(19(43)28-25)7-13(37)10-34-22(46)35(11-14(38)8-32-17(41)26(3,4)29-20(32)44)24(48)36(23(34)47)12-15(39)9-33-18(42)27(5,6)30-21(33)45/h13-15,37-39H,7-12H2,1-6H3,(H,28,43)(H,29,44)(H,30,45).
What are the key properties of 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 681.66 g/mol, XLogP of -4.75, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 5086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).