1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea

C24H26N6O3 — CID 25002092

IUPAC1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(C#N)c1ccc(NC(=O)Nc2ccc(Oc3ccnc(NCCCO)n3)cc2)cc1
InChIInChI=1S/C24H26N6O3/c1-24(2,16-25)17-4-6-18(7-5-17)28-23(32)29-19-8-10-20(11-9-19)33-21-12-14-27-22(30-21)26-13-3-15-31/h4-12,14,31H,3,13,15H2,1-2H3,(H,26,27,30)(H2,28,29,32)
InChIKeyJNSOGMAYWLXPGC-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.51
Rot. Bonds9

About 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 25002092) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID25002092
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCC(C)(C#N)c1ccc(NC(=O)Nc2ccc(Oc3ccnc(NCCCO)n3)cc2)cc1
InChIInChI=1S/C24H26N6O3/c1-24(2,16-25)17-4-6-18(7-5-17)28-23(32)29-19-8-10-20(11-9-19)33-21-12-14-27-22(30-21)26-13-3-15-31/h4-12,14,31H,3,13,15H2,1-2H3,(H,26,27,30)(H2,28,29,32)
InChIKeyJNSOGMAYWLXPGC-UHFFFAOYSA-N
XLogP4.51
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 25002092) is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is CC(C)(C#N)c1ccc(NC(=O)Nc2ccc(Oc3ccnc(NCCCO)n3)cc2)cc1.
What is the InChIKey of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is JNSOGMAYWLXPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,16-25)17-4-6-18(7-5-17)28-23(32)29-19-8-10-20(11-9-19)33-21-12-14-27-22(30-21)26-13-3-15-31/h4-12,14,31H,3,13,15H2,1-2H3,(H,26,27,30)(H2,28,29,32).
What are the key properties of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 446.51 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 25002092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).