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

C21H19F5N6O2 — CID 66581361

IUPAC1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCNCc1c(F)cc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1F
InChIInChI=1S/C21H19F5N6O2/c22-13-4-10(5-14(23)12(13)8-28-3-1-2-27)11-9-29-20(31-19(11)33)32-21(34)30-18-7-16(25)15(24)6-17(18)26/h4-7,9,28H,1-3,8,27H2,(H3,29,30,31,32,33,34)
InChIKeyPWWPVGCRQMUBOS-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.21
Rot. Bonds8

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

1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 66581361) has the molecular formula C21H19F5N6O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID66581361
Molecular FormulaC21H19F5N6O2
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCNCc1c(F)cc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1F
InChIInChI=1S/C21H19F5N6O2/c22-13-4-10(5-14(23)12(13)8-28-3-1-2-27)11-9-29-20(31-19(11)33)32-21(34)30-18-7-16(25)15(24)6-17(18)26/h4-7,9,28H,1-3,8,27H2,(H3,29,30,31,32,33,34)
InChIKeyPWWPVGCRQMUBOS-UHFFFAOYSA-N
XLogP3.21
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.21
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-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 66581361) is 1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is NCCCNCc1c(F)cc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1F.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is PWWPVGCRQMUBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N6O2/c22-13-4-10(5-14(23)12(13)8-28-3-1-2-27)11-9-29-20(31-19(11)33)32-21(34)30-18-7-16(25)15(24)6-17(18)26/h4-7,9,28H,1-3,8,27H2,(H3,29,30,31,32,33,34).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[(3-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 482.41 g/mol, XLogP of 3.21, 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-aminopropylamino)methyl]-3,5-difluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 66581361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).