1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione

C26H25N3O3 — CID 122496364

IUPAC1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(O)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H25N3O3/c1-19-18-29(25(32)28-24(19)31)23(30)17-27-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18,23,27,30H,17H2,1H3,(H,28,31,32)
InChIKeyIHKBTFKROXZBKK-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.92
Rot. Bonds7

About 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione

1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 122496364) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione
PubChem CID122496364
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(O)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H25N3O3/c1-19-18-29(25(32)28-24(19)31)23(30)17-27-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18,23,27,30H,17H2,1H3,(H,28,31,32)
InChIKeyIHKBTFKROXZBKK-UHFFFAOYSA-N
XLogP2.92
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
N-[(1R)-2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 1097500
1-[(2S)-2-hydroxy-3-trityloxypropyl]-5-methylpyrimidine-2,4-dione
CID 124896644
ethane;3-methyl-1-(tritylamino)butan-2-ol
CID 142862974
1-(2,2-difluoro-2-phenylethyl)-5-methylpyrimidine-2,4-dione
CID 116790659
5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione
CID 11454727
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
methyl 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 15341977
ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
CID 3093675
methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
CID 44889068
1-hydroxy-5-methylpyrimidine-2,4-dione;phenol
CID 141292603
1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68841145

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione (CID 122496364) is 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(C(O)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is IHKBTFKROXZBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-19-18-29(25(32)28-24(19)31)23(30)17-27-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18,23,27,30H,17H2,1H3,(H,28,31,32).
What are the key properties of 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione?
1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 427.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(tritylamino)ethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 122496364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).