2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C20H21N3O3 — CID 8981738

IUPAC2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCC[C@H](C)c1ccc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1
InChIInChI=1S/C20H21N3O3/c1-3-13(2)14-6-8-15(9-7-14)18(24)12-23-19(25)16(11-21)17-5-4-10-22(17)20(23)26/h6-9,13H,3-5,10,12H2,1-2H3/t13-/m0/s1
InChIKeyCSEBKDNVWHLYOY-ZDUSSCGKSA-N
MW351.41 g/mol
LogP2.22
Rot. Bonds5

About 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 8981738) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID8981738
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCC[C@H](C)c1ccc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1
InChIInChI=1S/C20H21N3O3/c1-3-13(2)14-6-8-15(9-7-14)18(24)12-23-19(25)16(11-21)17-5-4-10-22(17)20(23)26/h6-9,13H,3-5,10,12H2,1-2H3/t13-/m0/s1
InChIKeyCSEBKDNVWHLYOY-ZDUSSCGKSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 8981738) is 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is CC[C@H](C)c1ccc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1.
What is the InChIKey of 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is CSEBKDNVWHLYOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-13(2)14-6-8-15(9-7-14)18(24)12-23-19(25)16(11-21)17-5-4-10-22(17)20(23)26/h6-9,13H,3-5,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 8981738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).