6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile

C18H21N5O — CID 167743078

IUPAC6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile
SMILESCc1ncc(C(C)N2CCC(Oc3ccc(C#N)cn3)C2)c(C)n1
InChIInChI=1S/C18H21N5O/c1-12-17(10-20-14(3)22-12)13(2)23-7-6-16(11-23)24-18-5-4-15(8-19)9-21-18/h4-5,9-10,13,16H,6-7,11H2,1-3H3
InChIKeyXYTJKBPRXHYSSC-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.57
Rot. Bonds4

About 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile

6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 167743078) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile
PubChem CID167743078
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile
SMILESCc1ncc(C(C)N2CCC(Oc3ccc(C#N)cn3)C2)c(C)n1
InChIInChI=1S/C18H21N5O/c1-12-17(10-20-14(3)22-12)13(2)23-7-6-16(11-23)24-18-5-4-15(8-19)9-21-18/h4-5,9-10,13,16H,6-7,11H2,1-3H3
InChIKeyXYTJKBPRXHYSSC-UHFFFAOYSA-N
XLogP2.57
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile (CID 167743078) is 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile is Cc1ncc(C(C)N2CCC(Oc3ccc(C#N)cn3)C2)c(C)n1.
What is the InChIKey of 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile?
The InChIKey is XYTJKBPRXHYSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-17(10-20-14(3)22-12)13(2)23-7-6-16(11-23)24-18-5-4-15(8-19)9-21-18/h4-5,9-10,13,16H,6-7,11H2,1-3H3.
What are the key properties of 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile?
6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]pyrrolidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 167743078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).