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

C22H29N5O5 — CID 71460860

IUPAC1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(N4CCCCC4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O5/c1-14-13-27(22(31)25-20(14)29)19-11-17(28)18(32-19)12-23-21(30)24-15-5-7-16(8-6-15)26-9-3-2-4-10-26/h5-8,13,17-19,28H,2-4,9-12H2,1H3,(H2,23,24,30)(H,25,29,31)/t17-,18+,19-/m0/s1
InChIKeyUTKDDWILEBODKY-OTWHNJEPSA-N
MW443.50 g/mol
LogP1.31
Rot. Bonds5

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

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 71460860) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID71460860
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(N4CCCCC4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O5/c1-14-13-27(22(31)25-20(14)29)19-11-17(28)18(32-19)12-23-21(30)24-15-5-7-16(8-6-15)26-9-3-2-4-10-26/h5-8,13,17-19,28H,2-4,9-12H2,1H3,(H2,23,24,30)(H,25,29,31)/t17-,18+,19-/m0/s1
InChIKeyUTKDDWILEBODKY-OTWHNJEPSA-N
XLogP1.31
TPSA128.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea (CID 71460860) is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(N4CCCCC4)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is UTKDDWILEBODKY-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-14-13-27(22(31)25-20(14)29)19-11-17(28)18(32-19)12-23-21(30)24-15-5-7-16(8-6-15)26-9-3-2-4-10-26/h5-8,13,17-19,28H,2-4,9-12H2,1H3,(H2,23,24,30)(H,25,29,31)/t17-,18+,19-/m0/s1.
What are the key properties of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 443.50 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 71460860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).