3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea

C25H26N6O2 — CID 159191974

IUPAC3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H26N6O2/c1-30(2)25(32)29-22-8-5-19(16-20(22)17-26)23-9-10-27-24(28-23)15-18-3-6-21(7-4-18)31-11-13-33-14-12-31/h3-10,16H,11-15H2,1-2H3,(H,29,32)
InChIKeyKOEUARGVBWPQHB-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.54
Rot. Bonds5

About 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea

3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea (PubChem CID 159191974) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
PubChem CID159191974
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H26N6O2/c1-30(2)25(32)29-22-8-5-19(16-20(22)17-26)23-9-10-27-24(28-23)15-18-3-6-21(7-4-18)31-11-13-33-14-12-31/h3-10,16H,11-15H2,1-2H3,(H,29,32)
InChIKeyKOEUARGVBWPQHB-UHFFFAOYSA-N
XLogP3.54
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
CID 162226109
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146915900
(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide
CID 69021708
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 88898270

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea (CID 159191974) is 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N.
What is the InChIKey of 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea?
The InChIKey is KOEUARGVBWPQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-30(2)25(32)29-22-8-5-19(16-20(22)17-26)23-9-10-27-24(28-23)15-18-3-6-21(7-4-18)31-11-13-33-14-12-31/h3-10,16H,11-15H2,1-2H3,(H,29,32).
What are the key properties of 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea?
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea has a molecular weight of 442.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 159191974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).