3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile

C15H12ClN5O — CID 135726992

IUPAC3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile
SMILESN#CCC(c1cccc(Cl)c1)c1c[nH]c2c(=O)[nH]c(N)nc12
InChIInChI=1S/C15H12ClN5O/c16-9-3-1-2-8(6-9)10(4-5-17)11-7-19-13-12(11)20-15(18)21-14(13)22/h1-3,6-7,10,19H,4H2,(H3,18,20,21,22)
InChIKeyOHFLESATPONDTK-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.53
Rot. Bonds3

About 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile

3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile (PubChem CID 135726992) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile
PubChem CID135726992
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile
SMILESN#CCC(c1cccc(Cl)c1)c1c[nH]c2c(=O)[nH]c(N)nc12
InChIInChI=1S/C15H12ClN5O/c16-9-3-1-2-8(6-9)10(4-5-17)11-7-19-13-12(11)20-15(18)21-14(13)22/h1-3,6-7,10,19H,4H2,(H3,18,20,21,22)
InChIKeyOHFLESATPONDTK-UHFFFAOYSA-N
XLogP2.53
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile?
The IUPAC name of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile (CID 135726992) is 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile.
What is the SMILES notation for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile?
The canonical SMILES for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile is N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(=O)[nH]c(N)nc12.
What is the InChIKey of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile?
The InChIKey is OHFLESATPONDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-9-3-1-2-8(6-9)10(4-5-17)11-7-19-13-12(11)20-15(18)21-14(13)22/h1-3,6-7,10,19H,4H2,(H3,18,20,21,22).
What are the key properties of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile?
3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile has a molecular weight of 313.75 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanenitrile is sourced from PubChem (CID 135726992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).