1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C20H27N3O5 — CID 3827809

IUPAC1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N3O5/c1-5-7-8-23-19(25)17(18(24)22-20(23)26)16(6-2)21-12-13-9-14(27-3)11-15(10-13)28-4/h9-11,25H,5-8,12H2,1-4H3,(H,22,24,26)/b21-16+
InChIKeyPJFCUWLTWSZOPR-LTGZKZEYSA-N
MW389.45 g/mol
LogP2.46
Rot. Bonds9

About 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3827809) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3827809
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N3O5/c1-5-7-8-23-19(25)17(18(24)22-20(23)26)16(6-2)21-12-13-9-14(27-3)11-15(10-13)28-4/h9-11,25H,5-8,12H2,1-4H3,(H,22,24,26)/b21-16+
InChIKeyPJFCUWLTWSZOPR-LTGZKZEYSA-N
XLogP2.46
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3827809) is 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PJFCUWLTWSZOPR-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-7-8-23-19(25)17(18(24)22-20(23)26)16(6-2)21-12-13-9-14(27-3)11-15(10-13)28-4/h9-11,25H,5-8,12H2,1-4H3,(H,22,24,26)/b21-16+.
What are the key properties of 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 389.45 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3827809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).