3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile

C18H18N4O — CID 158858945

IUPAC3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile
SMILESN#Cc1cccc(C2=CCC3N=CNC(N4CCOCC4)=C23)c1
InChIInChI=1S/C18H18N4O/c19-11-13-2-1-3-14(10-13)15-4-5-16-17(15)18(21-12-20-16)22-6-8-23-9-7-22/h1-4,10,12,16H,5-9H2,(H,20,21)
InChIKeyUYBUSXUSTMWYNP-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile

3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile (PubChem CID 158858945) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile
PubChem CID158858945
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile
SMILESN#Cc1cccc(C2=CCC3N=CNC(N4CCOCC4)=C23)c1
InChIInChI=1S/C18H18N4O/c19-11-13-2-1-3-14(10-13)15-4-5-16-17(15)18(21-12-20-16)22-6-8-23-9-7-22/h1-4,10,12,16H,5-9H2,(H,20,21)
InChIKeyUYBUSXUSTMWYNP-UHFFFAOYSA-N
XLogP1.89
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
The IUPAC name of 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile (CID 158858945) is 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile.
What is the SMILES notation for 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
The canonical SMILES for 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile is N#Cc1cccc(C2=CCC3N=CNC(N4CCOCC4)=C23)c1.
What is the InChIKey of 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
The InChIKey is UYBUSXUSTMWYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-11-13-2-1-3-14(10-13)15-4-5-16-17(15)18(21-12-20-16)22-6-8-23-9-7-22/h1-4,10,12,16H,5-9H2,(H,20,21).
What are the key properties of 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile has a molecular weight of 306.37 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 158858945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).