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

C22H28N4O7 — CID 71453690

IUPAC1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(OC4CCOCC4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O7/c1-13-12-26(22(30)25-20(13)28)19-10-17(27)18(33-19)11-23-21(29)24-14-2-4-15(5-3-14)32-16-6-8-31-9-7-16/h2-5,12,16-19,27H,6-11H2,1H3,(H2,23,24,29)(H,25,28,30)/t17-,18+,19+/m0/s1
InChIKeyFASMYIFINOPSJF-IPMKNSEASA-N
MW460.49 g/mol
LogP0.87
Rot. Bonds6

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

1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea (PubChem CID 71453690) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea
PubChem CID71453690
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(OC4CCOCC4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O7/c1-13-12-26(22(30)25-20(13)28)19-10-17(27)18(33-19)11-23-21(29)24-14-2-4-15(5-3-14)32-16-6-8-31-9-7-16/h2-5,12,16-19,27H,6-11H2,1H3,(H2,23,24,29)(H,25,28,30)/t17-,18+,19+/m0/s1
InChIKeyFASMYIFINOPSJF-IPMKNSEASA-N
XLogP0.87
TPSA143.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea with MolForge

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Related Compounds

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea
CID 71451870
1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
CID 71450096
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-2-(methylamino)acetamide
CID 14456609
2-fluoro-N-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 57203334
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
1,3-dioxolane;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 66763834
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea?
The IUPAC name of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea (CID 71453690) is 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea is Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(OC4CCOCC4)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea?
The InChIKey is FASMYIFINOPSJF-IPMKNSEASA-N. The full InChI is InChI=1S/C22H28N4O7/c1-13-12-26(22(30)25-20(13)28)19-10-17(27)18(33-19)11-23-21(29)24-14-2-4-15(5-3-14)32-16-6-8-31-9-7-16/h2-5,12,16-19,27H,6-11H2,1H3,(H2,23,24,29)(H,25,28,30)/t17-,18+,19+/m0/s1.
What are the key properties of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea?
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea has a molecular weight of 460.49 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]urea is sourced from PubChem (CID 71453690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).