1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea

C22H23F3N6O2 — CID 118591706

IUPAC1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
SMILESCc1cc(F)c(NC(=O)Nc2ncc(-c3ccc(CNCCCN)cc3F)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H23F3N6O2/c1-12-7-18(25)19(9-16(12)23)29-22(33)31-21-28-11-15(20(32)30-21)14-4-3-13(8-17(14)24)10-27-6-2-5-26/h3-4,7-9,11,27H,2,5-6,10,26H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyGECHRMBRVCIRSA-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.25
Rot. Bonds8

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

1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea (PubChem CID 118591706) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
PubChem CID118591706
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
SMILESCc1cc(F)c(NC(=O)Nc2ncc(-c3ccc(CNCCCN)cc3F)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H23F3N6O2/c1-12-7-18(25)19(9-16(12)23)29-22(33)31-21-28-11-15(20(32)30-21)14-4-3-13(8-17(14)24)10-27-6-2-5-26/h3-4,7-9,11,27H,2,5-6,10,26H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyGECHRMBRVCIRSA-UHFFFAOYSA-N
XLogP3.25
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea (CID 118591706) is 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea is Cc1cc(F)c(NC(=O)Nc2ncc(-c3ccc(CNCCCN)cc3F)c(=O)[nH]2)cc1F.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
The InChIKey is GECHRMBRVCIRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-12-7-18(25)19(9-16(12)23)29-22(33)31-21-28-11-15(20(32)30-21)14-4-3-13(8-17(14)24)10-27-6-2-5-26/h3-4,7-9,11,27H,2,5-6,10,26H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea has a molecular weight of 460.46 g/mol, XLogP of 3.25, 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]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea is sourced from PubChem (CID 118591706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).