1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C23H34N4O3 — CID 136916298

IUPAC1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\[C@H](C)CCCN(CC)CC)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H34N4O3/c1-5-19(24-17(4)12-11-15-26(6-2)7-3)20-21(28)25-23(30)27(22(20)29)16-18-13-9-8-10-14-18/h8-10,13-14,17,29H,5-7,11-12,15-16H2,1-4H3,(H,25,28,30)/b24-19+/t17-/m1/s1
InChIKeyHHUXPOTYRNHAJC-BXBKDCBCSA-N
MW414.55 g/mol
LogP3.00
Rot. Bonds11

About 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136916298) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID136916298
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\[C@H](C)CCCN(CC)CC)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H34N4O3/c1-5-19(24-17(4)12-11-15-26(6-2)7-3)20-21(28)25-23(30)27(22(20)29)16-18-13-9-8-10-14-18/h8-10,13-14,17,29H,5-7,11-12,15-16H2,1-4H3,(H,25,28,30)/b24-19+/t17-/m1/s1
InChIKeyHHUXPOTYRNHAJC-BXBKDCBCSA-N
XLogP3.00
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 3696348
N-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]pentanamide
CID 3540557
1-benzyl-5-[(E)-C-ethyl-N-(naphthalen-1-ylamino)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135685287
1-benzyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812444
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
5-[N-[5-(diethylamino)pentan-2-yl]-C-phenylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 657683
1-benzyl-6-hydroxy-2,4-dioxo-N-(2-oxopropyl)pyrimidine-5-carboxamide
CID 122606857
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3703645
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812265

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 136916298) is 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\[C@H](C)CCCN(CC)CC)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is HHUXPOTYRNHAJC-BXBKDCBCSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-5-19(24-17(4)12-11-15-26(6-2)7-3)20-21(28)25-23(30)27(22(20)29)16-18-13-9-8-10-14-18/h8-10,13-14,17,29H,5-7,11-12,15-16H2,1-4H3,(H,25,28,30)/b24-19+/t17-/m1/s1.
What are the key properties of 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 414.55 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136916298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).