1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea

C21H20ClN5O — CID 11581960

IUPAC1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C21H20ClN5O/c22-16-6-8-17(9-7-16)24-21(28)25-18-5-3-4-15(14-18)19-10-11-23-20(26-19)27-12-1-2-13-27/h3-11,14H,1-2,12-13H2,(H2,24,25,28)
InChIKeyNKGIFOQCBMXHAI-UHFFFAOYSA-N
MW393.88 g/mol
LogP5.04
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea

1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea (PubChem CID 11581960) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea
PubChem CID11581960
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C21H20ClN5O/c22-16-6-8-17(9-7-16)24-21(28)25-18-5-3-4-15(14-18)19-10-11-23-20(26-19)27-12-1-2-13-27/h3-11,14H,1-2,12-13H2,(H2,24,25,28)
InChIKeyNKGIFOQCBMXHAI-UHFFFAOYSA-N
XLogP5.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.88
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea (CID 11581960) is 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea?
The InChIKey is NKGIFOQCBMXHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-16-6-8-17(9-7-16)24-21(28)25-18-5-3-4-15(14-18)19-10-11-23-20(26-19)27-12-1-2-13-27/h3-11,14H,1-2,12-13H2,(H2,24,25,28).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea has a molecular weight of 393.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 11581960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).