1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

C22H33N5O4 — CID 69113250

IUPAC1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCCOc1ccc(N(C(=O)NCCCCO)c2ccnc(NC(C)C(C)(C)O)n2)cc1
InChIInChI=1S/C22H33N5O4/c1-5-31-18-10-8-17(9-11-18)27(21(29)24-13-6-7-15-28)19-12-14-23-20(26-19)25-16(2)22(3,4)30/h8-12,14,16,28,30H,5-7,13,15H2,1-4H3,(H,24,29)(H,23,25,26)
InChIKeyAMPVISCQNPASGX-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.07
Rot. Bonds11

About 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (PubChem CID 69113250) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
PubChem CID69113250
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCCOc1ccc(N(C(=O)NCCCCO)c2ccnc(NC(C)C(C)(C)O)n2)cc1
InChIInChI=1S/C22H33N5O4/c1-5-31-18-10-8-17(9-11-18)27(21(29)24-13-6-7-15-28)19-12-14-23-20(26-19)25-16(2)22(3,4)30/h8-12,14,16,28,30H,5-7,13,15H2,1-4H3,(H,24,29)(H,23,25,26)
InChIKeyAMPVISCQNPASGX-UHFFFAOYSA-N
XLogP3.07
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxybutyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
CID 69113679
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69113893
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113748
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69118147
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69112965
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-methylurea
CID 142684791
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 11597901
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
CID 69211666
1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea
CID 90965602

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (CID 69113250) is 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is CCOc1ccc(N(C(=O)NCCCCO)c2ccnc(NC(C)C(C)(C)O)n2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The InChIKey is AMPVISCQNPASGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-5-31-18-10-8-17(9-11-18)27(21(29)24-13-6-7-15-28)19-12-14-23-20(26-19)25-16(2)22(3,4)30/h8-12,14,16,28,30H,5-7,13,15H2,1-4H3,(H,24,29)(H,23,25,26).
What are the key properties of 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea has a molecular weight of 431.54 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69113250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).