1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea

C21H30N4O3 — CID 100918248

IUPAC1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea
SMILESCc1nc(CC(C)C)c(=O)[nH]c1CCCCNC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C21H30N4O3/c1-14(2)12-19-20(27)25-18(15(3)24-19)6-4-5-11-22-21(28)23-13-16-7-9-17(26)10-8-16/h7-10,14,26H,4-6,11-13H2,1-3H3,(H,25,27)(H2,22,23,28)
InChIKeyGJUBCOSSJHBQEZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.80
Rot. Bonds9

About 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea

1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea (PubChem CID 100918248) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea
PubChem CID100918248
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea
SMILESCc1nc(CC(C)C)c(=O)[nH]c1CCCCNC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C21H30N4O3/c1-14(2)12-19-20(27)25-18(15(3)24-19)6-4-5-11-22-21(28)23-13-16-7-9-17(26)10-8-16/h7-10,14,26H,4-6,11-13H2,1-3H3,(H,25,27)(H2,22,23,28)
InChIKeyGJUBCOSSJHBQEZ-UHFFFAOYSA-N
XLogP2.80
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea (CID 100918248) is 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea is Cc1nc(CC(C)C)c(=O)[nH]c1CCCCNC(=O)NCc1ccc(O)cc1.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea?
The InChIKey is GJUBCOSSJHBQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(2)12-19-20(27)25-18(15(3)24-19)6-4-5-11-22-21(28)23-13-16-7-9-17(26)10-8-16/h7-10,14,26H,4-6,11-13H2,1-3H3,(H,25,27)(H2,22,23,28).
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea?
1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea has a molecular weight of 386.50 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea is sourced from PubChem (CID 100918248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).