3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

C22H19ClN4O — CID 146915900

IUPAC3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C22H19ClN4O/c23-19-12-17(15-24)11-18(14-19)21-5-6-25-22(26-21)13-16-1-3-20(4-2-16)27-7-9-28-10-8-27/h1-6,11-12,14H,7-10,13H2
InChIKeyACFHMRLJLCBFJZ-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.10
Rot. Bonds4

About 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 146915900) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
PubChem CID146915900
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C22H19ClN4O/c23-19-12-17(15-24)11-18(14-19)21-5-6-25-22(26-21)13-16-1-3-20(4-2-16)27-7-9-28-10-8-27/h1-6,11-12,14H,7-10,13H2
InChIKeyACFHMRLJLCBFJZ-UHFFFAOYSA-N
XLogP4.10
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
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
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
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 159548197
methane;4-methyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 159848365
3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 153196687

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (CID 146915900) is 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is N#Cc1cc(Cl)cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is ACFHMRLJLCBFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c23-19-12-17(15-24)11-18(14-19)21-5-6-25-22(26-21)13-16-1-3-20(4-2-16)27-7-9-28-10-8-27/h1-6,11-12,14H,7-10,13H2.
What are the key properties of 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 390.87 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 146915900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).