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

C21H21F3N6O2 — CID 52918907

IUPAC1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C21H21F3N6O2/c22-15-8-17(24)18(9-16(15)23)28-21(32)30-20-27-11-14(19(31)29-20)13-4-2-12(3-5-13)10-26-7-1-6-25/h2-5,8-9,11,26H,1,6-7,10,25H2,(H3,27,28,29,30,31,32)
InChIKeyBZJLMMJFPQDHJV-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.94
Rot. Bonds8

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

1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 52918907) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID52918907
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
SMILESNCCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1
InChIInChI=1S/C21H21F3N6O2/c22-15-8-17(24)18(9-16(15)23)28-21(32)30-20-27-11-14(19(31)29-20)13-4-2-12(3-5-13)10-26-7-1-6-25/h2-5,8-9,11,26H,1,6-7,10,25H2,(H3,27,28,29,30,31,32)
InChIKeyBZJLMMJFPQDHJV-UHFFFAOYSA-N
XLogP2.94
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.94
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]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea (CID 52918907) is 1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is NCCCNCc1ccc(-c2cnc(NC(=O)Nc3cc(F)c(F)cc3F)[nH]c2=O)cc1.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is BZJLMMJFPQDHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-15-8-17(24)18(9-16(15)23)28-21(32)30-20-27-11-14(19(31)29-20)13-4-2-12(3-5-13)10-26-7-1-6-25/h2-5,8-9,11,26H,1,6-7,10,25H2,(H3,27,28,29,30,31,32).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea?
1-[5-[4-[(3-aminopropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 446.43 g/mol, XLogP of 2.94, 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]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 52918907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).