1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea

C21H20ClF2N5O2 — CID 140947569

IUPAC1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncc(-c2ccc(CNCCCF)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H20ClF2N5O2/c22-18-9-13(5-6-14(18)11-25-8-2-7-23)17-12-26-20(28-19(17)30)29-21(31)27-16-4-1-3-15(24)10-16/h1,3-6,9-10,12,25H,2,7-8,11H2,(H3,26,27,28,29,30,31)
InChIKeyXGPPBJQHJHYIQJ-UHFFFAOYSA-N
MW447.87 g/mol
LogP4.32
Rot. Bonds8

About 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea

1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea (PubChem CID 140947569) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea
PubChem CID140947569
Molecular FormulaC21H20ClF2N5O2
Molecular Weight447.87 g/mol
Exact Mass447.13
IUPAC Name1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncc(-c2ccc(CNCCCF)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H20ClF2N5O2/c22-18-9-13(5-6-14(18)11-25-8-2-7-23)17-12-26-20(28-19(17)30)29-21(31)27-16-4-1-3-15(24)10-16/h1,3-6,9-10,12,25H,2,7-8,11H2,(H3,26,27,28,29,30,31)
InChIKeyXGPPBJQHJHYIQJ-UHFFFAOYSA-N
XLogP4.32
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea (CID 140947569) is 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1ncc(-c2ccc(CNCCCF)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea?
The InChIKey is XGPPBJQHJHYIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2/c22-18-9-13(5-6-14(18)11-25-8-2-7-23)17-12-26-20(28-19(17)30)29-21(31)27-16-4-1-3-15(24)10-16/h1,3-6,9-10,12,25H,2,7-8,11H2,(H3,26,27,28,29,30,31).
What are the key properties of 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea?
1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea has a molecular weight of 447.87 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 140947569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).