6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

C25H23Cl2N5O2 — CID 68727944

IUPAC6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCc1ncc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)c(C)n1
InChIInChI=1S/C25H23Cl2N5O2/c1-15-20(12-29-16(2)31-15)25(33)32-13-19(7-8-34-24-6-3-17(10-28)11-30-24)21(14-32)18-4-5-22(26)23(27)9-18/h3-6,9,11-12,19,21H,7-8,13-14H2,1-2H3
InChIKeyWLKVPLXJUXROCB-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.99
Rot. Bonds6

About 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 68727944) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID68727944
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCc1ncc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)c(C)n1
InChIInChI=1S/C25H23Cl2N5O2/c1-15-20(12-29-16(2)31-15)25(33)32-13-19(7-8-34-24-6-3-17(10-28)11-30-24)21(14-32)18-4-5-22(26)23(27)9-18/h3-6,9,11-12,19,21H,7-8,13-14H2,1-2H3
InChIKeyWLKVPLXJUXROCB-UHFFFAOYSA-N
XLogP4.99
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 68727944) is 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is Cc1ncc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)c(C)n1.
What is the InChIKey of 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is WLKVPLXJUXROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-15-20(12-29-16(2)31-15)25(33)32-13-19(7-8-34-24-6-3-17(10-28)11-30-24)21(14-32)18-4-5-22(26)23(27)9-18/h3-6,9,11-12,19,21H,7-8,13-14H2,1-2H3.
What are the key properties of 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 496.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 68727944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).