2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C16H15N3O3 — CID 32532729

IUPAC2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESN#Cc1c2n(c(=O)n(C[C@@H](O)c3ccccc3)c1=O)CCC2
InChIInChI=1S/C16H15N3O3/c17-9-12-13-7-4-8-18(13)16(22)19(15(12)21)10-14(20)11-5-2-1-3-6-11/h1-3,5-6,14,20H,4,7-8,10H2/t14-/m1/s1
InChIKeyBEXORKSJGLOQOF-CQSZACIVSA-N
MW297.31 g/mol
LogP0.56
Rot. Bonds3

About 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 32532729) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID32532729
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESN#Cc1c2n(c(=O)n(C[C@@H](O)c3ccccc3)c1=O)CCC2
InChIInChI=1S/C16H15N3O3/c17-9-12-13-7-4-8-18(13)16(22)19(15(12)21)10-14(20)11-5-2-1-3-6-11/h1-3,5-6,14,20H,4,7-8,10H2/t14-/m1/s1
InChIKeyBEXORKSJGLOQOF-CQSZACIVSA-N
XLogP0.56
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 32532729) is 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is N#Cc1c2n(c(=O)n(C[C@@H](O)c3ccccc3)c1=O)CCC2.
What is the InChIKey of 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is BEXORKSJGLOQOF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15N3O3/c17-9-12-13-7-4-8-18(13)16(22)19(15(12)21)10-14(20)11-5-2-1-3-6-11/h1-3,5-6,14,20H,4,7-8,10H2/t14-/m1/s1.
What are the key properties of 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 297.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 32532729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).