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

C20H28FN5O3 — CID 69113282

IUPAC1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)NCCCCO)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C20H28FN5O3/c1-14(20(2,3)29)24-18-22-12-10-17(25-18)26(16-8-6-15(21)7-9-16)19(28)23-11-4-5-13-27/h6-10,12,14,27,29H,4-5,11,13H2,1-3H3,(H,23,28)(H,22,24,25)
InChIKeyJUNBFTMDTALFDF-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.81
Rot. Bonds9

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

1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (PubChem CID 69113282) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
PubChem CID69113282
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)NCCCCO)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C20H28FN5O3/c1-14(20(2,3)29)24-18-22-12-10-17(25-18)26(16-8-6-15(21)7-9-16)19(28)23-11-4-5-13-27/h6-10,12,14,27,29H,4-5,11,13H2,1-3H3,(H,23,28)(H,22,24,25)
InChIKeyJUNBFTMDTALFDF-UHFFFAOYSA-N
XLogP2.81
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113250
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69112965
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
1-(4-fluorophenyl)-3-(4-methoxybutyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113439
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
CID 69211408
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69208167
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69113893
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69273856
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
CID 69208185
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (CID 69113282) is 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)NCCCCO)c2ccc(F)cc2)n1)C(C)(C)O.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The InChIKey is JUNBFTMDTALFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-14(20(2,3)29)24-18-22-12-10-17(25-18)26(16-8-6-15(21)7-9-16)19(28)23-11-4-5-13-27/h6-10,12,14,27,29H,4-5,11,13H2,1-3H3,(H,23,28)(H,22,24,25).
What are the key properties of 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea has a molecular weight of 405.47 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69113282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).