5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C23H15Cl2N5O3 — CID 175323070

IUPAC5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)c(Cl)c2)c2c(=O)n(-c3ccc(N4CCOCC4=O)cc3)cnc12
InChIInChI=1S/C23H15Cl2N5O3/c24-18-6-5-17(9-19(18)25)29-11-14(10-26)21-22(29)23(32)30(13-27-21)16-3-1-15(2-4-16)28-7-8-33-12-20(28)31/h1-6,9,11,13H,7-8,12H2
InChIKeyBYZIYRBQHLKRLP-UHFFFAOYSA-N
MW480.31 g/mol
LogP3.72
Rot. Bonds3

About 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 175323070) has the molecular formula C23H15Cl2N5O3 and a molecular weight of 480.31 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID175323070
Molecular FormulaC23H15Cl2N5O3
Molecular Weight480.31 g/mol
Exact Mass479.06
IUPAC Name5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)c(Cl)c2)c2c(=O)n(-c3ccc(N4CCOCC4=O)cc3)cnc12
InChIInChI=1S/C23H15Cl2N5O3/c24-18-6-5-17(9-19(18)25)29-11-14(10-26)21-22(29)23(32)30(13-27-21)16-3-1-15(2-4-16)28-7-8-33-12-20(28)31/h1-6,9,11,13H,7-8,12H2
InChIKeyBYZIYRBQHLKRLP-UHFFFAOYSA-N
XLogP3.72
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 175323070) is 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cn(-c2ccc(Cl)c(Cl)c2)c2c(=O)n(-c3ccc(N4CCOCC4=O)cc3)cnc12.
What is the InChIKey of 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is BYZIYRBQHLKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5O3/c24-18-6-5-17(9-19(18)25)29-11-14(10-26)21-22(29)23(32)30(13-27-21)16-3-1-15(2-4-16)28-7-8-33-12-20(28)31/h1-6,9,11,13H,7-8,12H2.
What are the key properties of 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 480.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 175323070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).