1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea

C24H26N4O5 — CID 71460864

IUPAC1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cc4ccccc4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O5/c1-15-14-28(24(32)27-22(15)30)21-12-19(29)20(33-21)13-25-23(31)26-18-9-7-17(8-10-18)11-16-5-3-2-4-6-16/h2-10,14,19-21,29H,11-13H2,1H3,(H2,25,26,31)(H,27,30,32)/t19-,20+,21-/m0/s1
InChIKeyLWCPOGUMAUBABM-HBMCJLEFSA-N
MW450.50 g/mol
LogP1.91
Rot. Bonds6

About 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea

1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 71460864) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
PubChem CID71460864
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cc4ccccc4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O5/c1-15-14-28(24(32)27-22(15)30)21-12-19(29)20(33-21)13-25-23(31)26-18-9-7-17(8-10-18)11-16-5-3-2-4-6-16/h2-10,14,19-21,29H,11-13H2,1H3,(H2,25,26,31)(H,27,30,32)/t19-,20+,21-/m0/s1
InChIKeyLWCPOGUMAUBABM-HBMCJLEFSA-N
XLogP1.91
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea (CID 71460864) is 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cc4ccccc4)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The InChIKey is LWCPOGUMAUBABM-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-15-14-28(24(32)27-22(15)30)21-12-19(29)20(33-21)13-25-23(31)26-18-9-7-17(8-10-18)11-16-5-3-2-4-6-16/h2-10,14,19-21,29H,11-13H2,1H3,(H2,25,26,31)(H,27,30,32)/t19-,20+,21-/m0/s1.
What are the key properties of 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 450.50 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 71460864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).