5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione

C49H44N8O8 — CID 139204388

IUPAC5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C(c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)(c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C49H44N8O8/c1-29-21-54(45(62)50-41(29)58)25-33-5-13-37(14-6-33)49(38-15-7-34(8-16-38)26-55-22-30(2)42(59)51-46(55)63,39-17-9-35(10-18-39)27-56-23-31(3)43(60)52-47(56)64)40-19-11-36(12-20-40)28-57-24-32(4)44(61)53-48(57)65/h5-24H,25-28H2,1-4H3,(H,50,58,62)(H,51,59,63)(H,52,60,64)(H,53,61,65)
InChIKeyGWOINKPRGGQMGW-UHFFFAOYSA-N
MW872.94 g/mol
LogP2.90
Rot. Bonds12

About 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione

5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 139204388) has the molecular formula C49H44N8O8 and a molecular weight of 872.94 g/mol. Its IUPAC name is 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione
PubChem CID139204388
Molecular FormulaC49H44N8O8
Molecular Weight872.94 g/mol
Exact Mass872.33
IUPAC Name5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C(c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)(c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C49H44N8O8/c1-29-21-54(45(62)50-41(29)58)25-33-5-13-37(14-6-33)49(38-15-7-34(8-16-38)26-55-22-30(2)42(59)51-46(55)63,39-17-9-35(10-18-39)27-56-23-31(3)43(60)52-47(56)64)40-19-11-36(12-20-40)28-57-24-32(4)44(61)53-48(57)65/h5-24H,25-28H2,1-4H3,(H,50,58,62)(H,51,59,63)(H,52,60,64)(H,53,61,65)
InChIKeyGWOINKPRGGQMGW-UHFFFAOYSA-N
XLogP2.90
TPSA219.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.94
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione (CID 139204388) is 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione is Cc1cn(Cc2ccc(C(c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)(c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is GWOINKPRGGQMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N8O8/c1-29-21-54(45(62)50-41(29)58)25-33-5-13-37(14-6-33)49(38-15-7-34(8-16-38)26-55-22-30(2)42(59)51-46(55)63,39-17-9-35(10-18-39)27-56-23-31(3)43(60)52-47(56)64)40-19-11-36(12-20-40)28-57-24-32(4)44(61)53-48(57)65/h5-24H,25-28H2,1-4H3,(H,50,58,62)(H,51,59,63)(H,52,60,64)(H,53,61,65).
What are the key properties of 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione?
5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 872.94 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 139204388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).