1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea

C20H19ClFN7O — CID 71790154

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN7O/c21-16-11-14(4-5-17(16)22)26-20(30)27-15-12-24-19(25-13-15)29-9-7-28(8-10-29)18-3-1-2-6-23-18/h1-6,11-13H,7-10H2,(H2,26,27,30)
InChIKeyGEEGXKJNOUVIHM-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.63
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea (PubChem CID 71790154) has the molecular formula C20H19ClFN7O and a molecular weight of 427.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
PubChem CID71790154
Molecular FormulaC20H19ClFN7O
Molecular Weight427.87 g/mol
Exact Mass427.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN7O/c21-16-11-14(4-5-17(16)22)26-20(30)27-15-12-24-19(25-13-15)29-9-7-28(8-10-29)18-3-1-2-6-23-18/h1-6,11-13H,7-10H2,(H2,26,27,30)
InChIKeyGEEGXKJNOUVIHM-UHFFFAOYSA-N
XLogP3.63
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea (CID 71790154) is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea is O=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
The InChIKey is GEEGXKJNOUVIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN7O/c21-16-11-14(4-5-17(16)22)26-20(30)27-15-12-24-19(25-13-15)29-9-7-28(8-10-29)18-3-1-2-6-23-18/h1-6,11-13H,7-10H2,(H2,26,27,30).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 427.87 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 71790154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).