1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

C22H22F3N5O3 — CID 66581413

IUPAC1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ncc(-c2ccc(CNCCCCO)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N5O3/c23-16-9-18(25)19(10-17(16)24)28-22(33)30-21-27-12-15(20(32)29-21)14-5-3-13(4-6-14)11-26-7-1-2-8-31/h3-6,9-10,12,26,31H,1-2,7-8,11H2,(H3,27,28,29,30,32,33)
InChIKeyUYBKLHMHYBGIOZ-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.36
Rot. Bonds9

About 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea

1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 66581413) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID66581413
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ncc(-c2ccc(CNCCCCO)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N5O3/c23-16-9-18(25)19(10-17(16)24)28-22(33)30-21-27-12-15(20(32)29-21)14-5-3-13(4-6-14)11-26-7-1-2-8-31/h3-6,9-10,12,26,31H,1-2,7-8,11H2,(H3,27,28,29,30,32,33)
InChIKeyUYBKLHMHYBGIOZ-UHFFFAOYSA-N
XLogP3.36
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 66581413) is 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is O=C(Nc1ncc(-c2ccc(CNCCCCO)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is UYBKLHMHYBGIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-16-9-18(25)19(10-17(16)24)28-22(33)30-21-27-12-15(20(32)29-21)14-5-3-13(4-6-14)11-26-7-1-2-8-31/h3-6,9-10,12,26,31H,1-2,7-8,11H2,(H3,27,28,29,30,32,33).
What are the key properties of 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 461.44 g/mol, XLogP of 3.36, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-hydroxybutylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 66581413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).