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

C21H20F3N5O3 — CID 52919149

IUPAC1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ncc(-c2ccc(CNCCCO)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F3N5O3/c22-15-8-17(24)18(9-16(15)23)27-21(32)29-20-26-11-14(19(31)28-20)13-4-2-12(3-5-13)10-25-6-1-7-30/h2-5,8-9,11,25,30H,1,6-7,10H2,(H3,26,27,28,29,31,32)
InChIKeyBNGOJOAPWJKONS-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.97
Rot. Bonds8

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

1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 52919149) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID52919149
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ncc(-c2ccc(CNCCCO)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F3N5O3/c22-15-8-17(24)18(9-16(15)23)27-21(32)29-20-26-11-14(19(31)28-20)13-4-2-12(3-5-13)10-25-6-1-7-30/h2-5,8-9,11,25,30H,1,6-7,10H2,(H3,26,27,28,29,31,32)
InChIKeyBNGOJOAPWJKONS-UHFFFAOYSA-N
XLogP2.97
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.97
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-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 52919149) is 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is O=C(Nc1ncc(-c2ccc(CNCCCO)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is BNGOJOAPWJKONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-15-8-17(24)18(9-16(15)23)27-21(32)29-20-26-11-14(19(31)28-20)13-4-2-12(3-5-13)10-25-6-1-7-30/h2-5,8-9,11,25,30H,1,6-7,10H2,(H3,26,27,28,29,31,32).
What are the key properties of 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 447.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-hydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 52919149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).