2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile

C20H22N4O2 — CID 143335220

IUPAC2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC=Cc1ccc(C)c(Cc2nc(N3CCC[C@H]3CO)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C20H22N4O2/c1-3-14-7-6-13(2)15(9-14)10-18-22-19(17(11-21)20(26)23-18)24-8-4-5-16(24)12-25/h3,6-7,9,16,25H,1,4-5,8,10,12H2,2H3,(H,22,23,26)/t16-/m0/s1
InChIKeyKJWZVPUSAWJFAX-INIZCTEOSA-N
MW350.42 g/mol
LogP2.14
Rot. Bonds5

About 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 143335220) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID143335220
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC=Cc1ccc(C)c(Cc2nc(N3CCC[C@H]3CO)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C20H22N4O2/c1-3-14-7-6-13(2)15(9-14)10-18-22-19(17(11-21)20(26)23-18)24-8-4-5-16(24)12-25/h3,6-7,9,16,25H,1,4-5,8,10,12H2,2H3,(H,22,23,26)/t16-/m0/s1
InChIKeyKJWZVPUSAWJFAX-INIZCTEOSA-N
XLogP2.14
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 143335220) is 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile is C=Cc1ccc(C)c(Cc2nc(N3CCC[C@H]3CO)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KJWZVPUSAWJFAX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-14-7-6-13(2)15(9-14)10-18-22-19(17(11-21)20(26)23-18)24-8-4-5-16(24)12-25/h3,6-7,9,16,25H,1,4-5,8,10,12H2,2H3,(H,22,23,26)/t16-/m0/s1.
What are the key properties of 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethenyl-2-methylphenyl)methyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143335220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).