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

C21H28N4O5 — CID 71450096

IUPAC1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-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(C(C)(C)C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-12-11-25(20(29)24-18(12)27)17-9-15(26)16(30-17)10-22-19(28)23-14-7-5-13(6-8-14)21(2,3)4/h5-8,11,15-17,26H,9-10H2,1-4H3,(H2,22,23,28)(H,24,27,29)/t15-,16+,17+/m0/s1
InChIKeyABVWWSPDUGANGM-GVDBMIGSSA-N
MW416.48 g/mol
LogP1.61
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 71450096) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
PubChem CID71450096
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-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(C(C)(C)C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O5/c1-12-11-25(20(29)24-18(12)27)17-9-15(26)16(30-17)10-22-19(28)23-14-7-5-13(6-8-14)21(2,3)4/h5-8,11,15-17,26H,9-10H2,1-4H3,(H2,22,23,28)(H,24,27,29)/t15-,16+,17+/m0/s1
InChIKeyABVWWSPDUGANGM-GVDBMIGSSA-N
XLogP1.61
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]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-[[(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
1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
(2S)-2-amino-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
CID 14456607
2-fluoro-N-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 57203334
1-[(2R,4S,5R)-4-hydroxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101050691
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 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) is 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-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(C(C)(C)C)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The InChIKey is ABVWWSPDUGANGM-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-12-11-25(20(29)24-18(12)27)17-9-15(26)16(30-17)10-22-19(28)23-14-7-5-13(6-8-14)21(2,3)4/h5-8,11,15-17,26H,9-10H2,1-4H3,(H2,22,23,28)(H,24,27,29)/t15-,16+,17+/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 416.48 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 71450096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).