5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C22H21N5O — CID 56646024

IUPAC5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C22H21N5O/c1-28-19-7-5-18(6-8-19)25-22-24-11-10-20(26-22)16-4-9-21(17(14-16)15-23)27-12-2-3-13-27/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,26)
InChIKeyPEDJYEKGYANTDW-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.37
Rot. Bonds5

About 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 56646024) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID56646024
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C22H21N5O/c1-28-19-7-5-18(6-8-19)25-22-24-11-10-20(26-22)16-4-9-21(17(14-16)15-23)27-12-2-3-13-27/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,26)
InChIKeyPEDJYEKGYANTDW-UHFFFAOYSA-N
XLogP4.37
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2,4-Disubstituted Pyrimidine 2g
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4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
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4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
N-(4-methoxyphenyl)-4-(pyrrolidin-1-yl)quinazolin-2-amine hydrochloride
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CID 6538989

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 56646024) is 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is COc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1.
What is the InChIKey of 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is PEDJYEKGYANTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-28-19-7-5-18(6-8-19)25-22-24-11-10-20(26-22)16-4-9-21(17(14-16)15-23)27-12-2-3-13-27/h4-11,14H,2-3,12-13H2,1H3,(H,24,25,26).
What are the key properties of 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 371.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyanilino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 56646024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).